#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022549
loop_
_publ_author_name
'Crane, Angela K.'
'Patrick, Brian O.'
'MacLachlan, Mark J.'
_publ_section_title
;
 New metal-organic frameworks from triptycene: structural diversity from
 bulky bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8033
_journal_paper_doi               10.1039/c3dt00079f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C73 H52.25 N2.25 O15.25 Zn4'
_chemical_formula_weight         1466.40
_chemical_name_common            TMOF-2b
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 113.845(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.310(2)
_cell_length_b                   15.3407(15)
_cell_length_c                   23.684(2)
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.30
_cell_volume                     7746.3(12)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            119076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         1.588
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.189
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.676(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1915
_refine_ls_number_reflns         31729
_refine_ls_number_restraints     3502
_refine_ls_restrained_S_all      4.552
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1440P)²+22.1271P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                26110
_reflns_number_total             31729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mo_mm157_0m
_cod_original_cell_volume        7746.2(13)
_cod_database_code               7022549
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O25 O 0.3473(3) 0.7845(5) 0.5870(3) 0.0181(15) Uani 1 1 d . U . . .
O26 O 0.1646(3) 0.2896(5) 0.9070(3) 0.0178(14) Uani 1 1 d . U . . .
Zn1 Zn 0.34135(5) 0.82552(8) 0.50787(5) 0.0178(3) Uani 1 1 d . U . . .
Zn2 Zn 0.39112(5) 0.87092(8) 0.64768(5) 0.0161(2) Uani 1 1 d . U . . .
Zn3 Zn 0.83008(6) 0.79245(8) 1.00899(6) 0.0217(3) Uani 1 1 d D U . . .
Zn4 Zn 0.39979(5) 0.67299(8) 0.60785(5) 0.0172(3) Uani 1 1 d . U . . .
Zn5 Zn 0.24644(5) 0.26830(9) 0.90713(5) 0.0190(3) Uani 1 1 d D U . . .
Zn6 Zn 0.26504(6) 0.76562(9) 0.58576(6) 0.0228(3) Uani 1 1 d . U . . .
Zn7 Zn 0.11111(6) 0.19359(9) 0.86654(6) 0.0222(3) Uani 1 1 d . U . . .
Zn8 Zn 0.13276(6) 0.40010(9) 0.86300(6) 0.0252(3) Uani 1 1 d D U . . .
O27 O 0.2208(9) 0.4558(13) 0.9216(12) 0.150(10) Uani 1 1 d D U . . .
C133 C 0.2413(13) 0.4917(19) 0.9696(13) 0.172(15) Uani 1 1 d D U . . .
H133 H 0.2098 0.5040 0.9843 0.206 Uiso 1 1 calc R U . . .
N1 N 0.2969(9) 0.5189(14) 1.0080(11) 0.109(8) Uani 1 1 d D U . . .
C134 C 0.3522(15) 0.510(3) 0.9938(19) 0.19(2) Uani 1 1 d D U . . .
H13A H 0.3885 0.5364 1.0272 0.288 Uiso 1 1 calc R U . . .
H13B H 0.3447 0.5405 0.9550 0.288 Uiso 1 1 calc R U . . .
H13C H 0.3604 0.4486 0.9898 0.288 Uiso 1 1 calc R U . . .
C135 C 0.3111(15) 0.562(2) 1.0637(12) 0.130(12) Uani 1 1 d D U . . .
H13D H 0.3557 0.5772 1.0819 0.195 Uiso 1 1 calc R U . . .
H13E H 0.3016 0.5240 1.0920 0.195 Uiso 1 1 calc R U . . .
H13F H 0.2859 0.6154 1.0563 0.195 Uiso 1 1 calc R U . . .
O28 O 0.3312(6) 0.6185(7) 0.5215(4) 0.048(3) Uani 1 1 d D U . . .
C136 C 0.2777(12) 0.5923(17) 0.5026(14) 0.163(14) Uani 1 1 d D U . . .
H136 H 0.2477 0.6337 0.4780 0.195 Uiso 1 1 calc R U . . .
N2 N 0.2523(11) 0.5168(15) 0.5094(14) 0.173(13) Uani 1 1 d D U . . .
C137 C 0.3001(8) 0.4535(11) 0.5476(8) 0.057(4) Uani 1 1 d D U . . .
H13G H 0.2793 0.3999 0.5520 0.086 Uiso 1 1 calc R U . . .
H13H H 0.3239 0.4786 0.5885 0.086 Uiso 1 1 calc R U . . .
H13I H 0.3286 0.4399 0.5278 0.086 Uiso 1 1 calc R U . . .
C138 C 0.1914(14) 0.484(3) 0.493(2) 0.23(2) Uani 1 1 d D U . . .
H13J H 0.1940 0.4242 0.5092 0.338 Uiso 1 1 calc R U . . .
H13K H 0.1689 0.4834 0.4484 0.338 Uiso 1 1 calc R U . . .
H13L H 0.1690 0.5208 0.5115 0.338 Uiso 1 1 calc R U . . .
O29 O 0.4586(5) 0.5661(6) 0.6114(5) 0.044(2) Uani 1 1 d D U . . .
C139 C 0.4519(7) 0.5109(10) 0.5738(7) 0.052(4) Uani 1 1 d D U . . .
H139 H 0.4122 0.5096 0.5399 0.062 Uiso 1 1 calc R U . . .
N3 N 0.4926(5) 0.4515(7) 0.5731(5) 0.032(2) Uani 1 1 d D U . . .
C140 C 0.5580(7) 0.4483(11) 0.6166(7) 0.051(4) Uani 1 1 d D U . . .
H14A H 0.5787 0.3985 0.6068 0.076 Uiso 1 1 calc R U . . .
H14B H 0.5604 0.4421 0.6586 0.076 Uiso 1 1 calc R U . . .
H14C H 0.5791 0.5023 0.6135 0.076 Uiso 1 1 calc R U . . .
C141 C 0.4750(9) 0.3850(11) 0.5276(8) 0.071(6) Uani 1 1 d D U . . .
H14D H 0.5111 0.3472 0.5345 0.106 Uiso 1 1 calc R U . . .
H14E H 0.4608 0.4115 0.4865 0.106 Uiso 1 1 calc R U . . .
H14F H 0.4409 0.3503 0.5303 0.106 Uiso 1 1 calc R U . . .
O30A O 0.8117(9) 0.8812(13) 0.9454(6) 0.028(5) Uani 0.43(2) 1 d D U P A 1
C142 C 0.7797(6) 0.8758(11) 0.8913(5) 0.050(4) Uani 0.43(2) 1 d D U P A 1
H142 H 0.7671 0.8165 0.8848 0.060 Uiso 0.43(2) 1 calc R U P A 1
N4A N 0.7538(7) 0.9117(9) 0.8373(5) 0.062(4) Uani 0.43(2) 1 d D U P A 1
C143 C 0.7918(19) 0.995(2) 0.8420(19) 0.061(11) Uani 0.43(2) 1 d D U P A 1
H14G H 0.7746 1.0256 0.8024 0.091 Uiso 0.43(2) 1 calc R U P A 1
H14H H 0.8356 0.9794 0.8521 0.091 Uiso 0.43(2) 1 calc R U P A 1
H14I H 0.7893 1.0323 0.8744 0.091 Uiso 0.43(2) 1 calc R U P A 1
C144 C 0.7203(18) 0.885(2) 0.7776(10) 0.047(9) Uani 0.43(2) 1 d D U P A 1
H14J H 0.7092 0.9365 0.7504 0.071 Uiso 0.43(2) 1 calc R U P A 1
H14K H 0.6819 0.8559 0.7747 0.071 Uiso 0.43(2) 1 calc R U P A 1
H14L H 0.7457 0.8453 0.7652 0.071 Uiso 0.43(2) 1 calc R U P A 1
O30B O 0.7683(8) 0.8434(11) 0.9278(7) 0.035(5) Uani 0.57(2) 1 d D U P A 2
C145 C 0.7797(6) 0.8758(11) 0.8913(5) 0.050(4) Uani 0.57(2) 1 d D U P A 2
H145 H 0.8240 0.8778 0.9046 0.060 Uiso 0.57(2) 1 calc R U P A 2
N4B N 0.7538(7) 0.9117(9) 0.8373(5) 0.062(4) Uani 0.57(2) 1 d D U P A 2
C146 C 0.6856(12) 0.8808(19) 0.8039(14) 0.083(15) Uani 0.57(2) 1 d D U P A 2
H14M H 0.6666 0.9084 0.7632 0.125 Uiso 0.57(2) 1 calc R U P A 2
H14N H 0.6618 0.8969 0.8283 0.125 Uiso 0.57(2) 1 calc R U P A 2
H14O H 0.6848 0.8173 0.7990 0.125 Uiso 0.57(2) 1 calc R U P A 2
C147 C 0.769(2) 0.937(4) 0.7880(16) 0.123(17) Uani 0.57(2) 1 d D U P A 2
H14P H 0.7312 0.9619 0.7551 0.185 Uiso 0.57(2) 1 calc R U P A 2
H14Q H 0.7831 0.8867 0.7723 0.185 Uiso 0.57(2) 1 calc R U P A 2
H14R H 0.8018 0.9815 0.8023 0.185 Uiso 0.57(2) 1 calc R U P A 2
O13 O 0.4501(4) 0.7406(6) 0.5594(4) 0.0293(19) Uani 1 1 d . U . . .
O14 O 0.3831(4) 0.7640(6) 0.4619(4) 0.0283(17) Uani 1 1 d . U . . .
O15 O 0.4176(4) 0.9739(5) 0.6138(4) 0.0276(18) Uani 1 1 d . U . . .
O16 O 0.3743(4) 0.9453(5) 0.5126(3) 0.0250(17) Uani 1 1 d . U . . .
C67 C 0.4702(5) 0.6675(8) 0.4809(5) 0.023(2) Uani 1 1 d . U . . .
C68 C 0.5340(5) 0.6606(8) 0.5193(5) 0.026(2) Uani 1 1 d . U . . .
H68 H 0.5514 0.6966 0.5549 0.031 Uiso 1 1 calc R U . . .
C69 C 0.5723(6) 0.6019(8) 0.5062(6) 0.029(3) Uani 1 1 d . U . . .
H69 H 0.6151 0.5958 0.5337 0.035 Uiso 1 1 calc R U . . .
C70 C 0.4527(6) 1.0513(8) 0.5483(5) 0.026(2) Uani 1 1 d . U . . .
C71 C 0.5169(5) 1.0583(7) 0.5870(5) 0.023(2) Uani 1 1 d . U . . .
C72 C 0.4445(6) 0.6160(8) 0.4273(5) 0.026(2) Uani 1 1 d . U . . .
C73 C 0.3763(6) 0.6128(9) 0.3811(6) 0.032(3) Uani 1 1 d . U . . .
H73 H 0.3488 0.6540 0.3916 0.039 Uiso 1 1 calc R U . . .
C74 C 0.5532(5) 1.0042(8) 0.6456(5) 0.026(2) Uani 1 1 d . U . . .
H74 H 0.5259 0.9628 0.6561 0.031 Uiso 1 1 calc R U . . .
C75 C 0.3572(5) 0.5171(8) 0.3812(5) 0.026(2) Uani 1 1 d . U . . .
C76 C 0.6032(5) 0.9596(8) 0.6327(5) 0.026(2) Uani 1 1 d . U . . .
C77 C 0.6145(6) 0.8694(9) 0.6339(5) 0.032(3) Uani 1 1 d . U . . .
H77 H 0.5883 0.8301 0.6436 0.039 Uiso 1 1 calc R U . . .
C78 C 0.6624(7) 0.8382(10) 0.6215(6) 0.041(3) Uani 1 1 d . U . . .
H78 H 0.6693 0.7771 0.6223 0.049 Uiso 1 1 calc R U . . .
C79 C 0.7021(7) 0.8952(10) 0.6073(7) 0.046(3) Uani 1 1 d . U . . .
H79 H 0.7350 0.8726 0.5978 0.055 Uiso 1 1 calc R U . . .
C80 C 0.3072(6) 0.4858(10) 0.3927(6) 0.039(3) Uani 1 1 d . U . . .
H80 H 0.2796 0.5249 0.4004 0.047 Uiso 1 1 calc R U . . .
C81 C 0.3757(6) 0.6292(9) 0.3179(6) 0.034(3) Uani 1 1 d . U . . .
C82 C 0.5848(6) 1.0697(9) 0.6954(6) 0.032(3) Uani 1 1 d . U . . .
C83 C 0.5783(8) 1.0782(12) 0.7516(7) 0.049(4) Uani 1 1 d . U . . .
H83 H 0.5518 1.0403 0.7621 0.059 Uiso 1 1 calc R U . . .
C84 C 0.6134(9) 1.1467(13) 0.7927(8) 0.060(5) Uani 1 1 d . U . . .
H84 H 0.6107 1.1530 0.8315 0.072 Uiso 1 1 calc R U . . .
C85 C 0.6497(10) 1.2016(12) 0.7780(8) 0.065(5) Uani 1 1 d . U . . .
H85 H 0.6714 1.2463 0.8064 0.077 Uiso 1 1 calc R U . . .
C86 C 0.3434(7) 0.6954(10) 0.2774(7) 0.046(3) Uani 1 1 d . U . . .
H86 H 0.3175 0.7350 0.2873 0.055 Uiso 1 1 calc R U . . .
C87 C 0.4301(6) 0.7296(8) 0.5012(5) 0.026(2) Uani 1 1 d . U . . .
C88 C 0.4125(5) 0.9844(7) 0.5607(5) 0.022(2) Uani 1 1 d . U . . .
O17 O 0.0797(5) 0.1364(6) 0.9226(4) 0.038(2) Uani 1 1 d . U . . .
O18 O 0.8698(4) 0.6938(5) 0.9829(4) 0.0255(17) Uani 1 1 d . U . . .
C89 C -0.0587(6) 0.5805(7) 0.9949(6) 0.027(3) Uani 1 1 d . U . . .
C90 C -0.0375(5) 0.6094(7) 0.9519(5) 0.024(2) Uani 1 1 d . U . . .
H90 H -0.0505 0.6648 0.9332 0.029 Uiso 1 1 calc R U . . .
C91 C 0.0027(5) 0.5591(7) 0.9354(5) 0.023(2) Uani 1 1 d . U . . .
H91 H 0.0189 0.5822 0.9076 0.027 Uiso 1 1 calc R U . . .
C92 C 0.0196(5) 0.4765(8) 0.9584(5) 0.026(2) Uani 1 1 d . U . . .
C93 C -0.0051(6) 0.4418(8) 0.9981(6) 0.032(3) Uani 1 1 d . U . . .
C94 C -0.0435(6) 0.4938(8) 1.0169(7) 0.033(3) Uani 1 1 d . U . . .
C95 C -0.0673(8) 0.4483(10) 1.0600(8) 0.054(4) Uani 1 1 d . U . . .
H95 H -0.0938 0.4866 1.0739 0.065 Uiso 1 1 calc R U . . .
C96 C 0.0016(6) 0.3491(8) 1.0246(7) 0.034(3) Uani 1 1 d . U . . .
H96 H 0.0283 0.3109 1.0109 0.040 Uiso 1 1 calc R U . . .
C97 C -0.1036(8) 0.3673(11) 1.0218(9) 0.059(5) Uani 1 1 d . U . . .
C98 C -0.0671(7) 0.3152(10) 1.0026(8) 0.052(4) Uani 1 1 d . U . . .
C99 C -0.0922(8) 0.2424(11) 0.9693(11) 0.076(6) Uani 1 1 d . U . . .
H99 H -0.0667 0.2057 0.9568 0.091 Uiso 1 1 calc R U . . .
C100 C -0.1544(10) 0.2207(14) 0.9532(16) 0.114(10) Uani 1 1 d . U . . .
H100 H -0.1732 0.1719 0.9278 0.137 Uiso 1 1 calc R U . . .
C101 C -0.1897(10) 0.2771(17) 0.9777(15) 0.110(9) Uani 1 1 d . U . . .
H101 H -0.2312 0.2608 0.9711 0.132 Uiso 1 1 calc R U . . .
C102 C -0.1665(9) 0.3491(13) 1.0082(11) 0.074(6) Uani 1 1 d . U . . .
H102 H -0.1914 0.3872 1.0205 0.089 Uiso 1 1 calc R U . . .
C103 C -0.0100(9) 0.4135(10) 1.1127(7) 0.049(4) Uani 1 1 d . U . . .
C104 C 0.0280(7) 0.3603(8) 1.0944(7) 0.042(3) Uani 1 1 d . U . . .
C105 C 0.0838(8) 0.3243(10) 1.1364(7) 0.048(4) Uani 1 1 d . U . . .
H105 H 0.1088 0.2883 1.1227 0.057 Uiso 1 1 calc R U . . .
C106 C 0.1025(11) 0.3427(11) 1.2001(8) 0.070(6) Uani 1 1 d . U . . .
H106 H 0.1406 0.3201 1.2298 0.084 Uiso 1 1 calc R U . . .
C107 C 0.0648(12) 0.3932(11) 1.2177(8) 0.071(6) Uani 1 1 d . U . . .
H107 H 0.0766 0.4040 1.2605 0.086 Uiso 1 1 calc R U . . .
C108 C 0.0097(11) 0.4296(11) 1.1758(9) 0.064(5) Uani 1 1 d . U . . .
H108 H -0.0148 0.4657 1.1900 0.077 Uiso 1 1 calc R U . . .
C109 C 0.0921(5) 0.1406(7) 0.9789(6) 0.024(2) Uani 1 1 d . U . . .
O19A O 0.1031(8) 0.3754(12) 0.9858(8) 0.035(5) Uani 0.56(4) 1 d D U P B 7
C110 C 0.0682(5) 0.4292(8) 0.9422(6) 0.033(3) Uani 0.56(4) 1 d D U P B 7
O20A O 0.0824(13) 0.4602(16) 0.9006(11) 0.032(6) Uani 0.56(4) 1 d D U P B 7
O19B O 0.0802(12) 0.3491(12) 0.9528(13) 0.038(7) Uani 0.44(4) 1 d D U P B 8
C210 C 0.0682(5) 0.4292(8) 0.9422(6) 0.033(3) Uani 0.44(4) 1 d D U P B 8
O20B O 0.0933(17) 0.4735(17) 0.9131(15) 0.041(10) Uani 0.44(4) 1 d D U P B 8
O21 O 0.4696(4) 0.8390(6) 0.7152(4) 0.034(2) Uani 1 1 d . U . . .
O22 O 0.4708(3) 0.6980(6) 0.6923(4) 0.0271(18) Uani 1 1 d . U . . .
C111 C 0.5429(4) 0.7504(7) 0.7896(4) 0.021(2) Uani 1 1 d D U . . .
C112 C 0.5438(5) 0.8070(8) 0.8364(5) 0.028(3) Uani 1 1 d D U . . .
H112 H 0.5123 0.8505 0.8274 0.034 Uiso 1 1 calc R U . . .
C113 C 0.5899(5) 0.8003(9) 0.8956(5) 0.030(3) Uani 1 1 d D U . . .
H113 H 0.5885 0.8375 0.9271 0.036 Uiso 1 1 calc R U . . .
C114 C 0.6380(4) 0.7409(7) 0.9098(4) 0.021(2) Uani 1 1 d D U . . .
C115 C 0.6384(4) 0.6833(7) 0.8635(4) 0.019(2) Uani 1 1 d D U . . .
C116 C 0.5896(4) 0.6872(7) 0.8043(4) 0.019(2) Uani 1 1 d D U . . .
C117 C 0.5967(4) 0.6188(7) 0.7599(4) 0.017(2) Uani 1 1 d D U . . .
H117 H 0.5623 0.6211 0.7175 0.020 Uiso 1 1 calc R U . . .
C118 C 0.6877(5) 0.6119(7) 0.8700(5) 0.021(2) Uani 1 1 d D U . . .
H118 H 0.7222 0.6092 0.9122 0.025 Uiso 1 1 calc R U . . .
C119 C 0.6012(5) 0.5313(7) 0.7922(5) 0.019(2) Uani 1 1 d D U . . .
C120 C 0.6494(5) 0.5291(7) 0.8519(5) 0.024(2) Uani 1 1 d D U . . .
C121 C 0.6589(6) 0.4522(8) 0.8878(6) 0.034(3) Uani 1 1 d D U . . .
H121 H 0.6913 0.4491 0.9282 0.041 Uiso 1 1 calc R U . . .
C122 C 0.6203(6) 0.3826(9) 0.8629(6) 0.041(3) Uani 1 1 d D U . . .
H122 H 0.6270 0.3304 0.8864 0.049 Uiso 1 1 calc R U . . .
C123 C 0.5726(6) 0.3853(8) 0.8059(6) 0.039(3) Uani 1 1 d D U . . .
H123 H 0.5460 0.3360 0.7912 0.046 Uiso 1 1 calc R U . . .
C124 C 0.5623(5) 0.4580(8) 0.7692(6) 0.029(3) Uani 1 1 d D U . . .
H124 H 0.5295 0.4587 0.7290 0.035 Uiso 1 1 calc R U . . .
C125 C 0.6618(5) 0.6309(7) 0.7604(4) 0.0155(19) Uani 1 1 d D U . . .
C126 C 0.7111(4) 0.6287(7) 0.8197(5) 0.019(2) Uani 1 1 d D U . . .
C127 C 0.7730(5) 0.6380(8) 0.8273(5) 0.026(2) Uani 1 1 d D U . . .
H127 H 0.8058 0.6383 0.8675 0.031 Uiso 1 1 calc R U . . .
C128 C 0.7870(5) 0.6470(8) 0.7754(6) 0.029(3) Uani 1 1 d D U . . .
H128 H 0.8294 0.6506 0.7800 0.035 Uiso 1 1 calc R U . . .
C129 C 0.7373(5) 0.6508(8) 0.7159(5) 0.029(3) Uani 1 1 d D U . . .
H129 H 0.7462 0.6582 0.6804 0.034 Uiso 1 1 calc R U . . .
C130 C 0.6752(5) 0.6435(8) 0.7095(5) 0.026(2) Uani 1 1 d D U . . .
H130 H 0.6420 0.6473 0.6697 0.031 Uiso 1 1 calc R U . . .
C131 C 0.4896(4) 0.7623(7) 0.7262(4) 0.018(2) Uani 1 1 d D U . . .
O23 O 0.6789(3) 0.7750(6) 1.0167(3) 0.0290(19) Uani 1 1 d D U . . .
C132 C 0.6920(5) 0.7455(9) 0.9730(5) 0.029(3) Uani 1 1 d D U . . .
O24 O 0.7442(4) 0.7152(9) 0.9808(4) 0.055(3) Uani 1 1 d D U . . .
O9 O 0.3512(4) 0.6122(6) 0.6528(4) 0.034(2) Uani 1 1 d . U . . .
O10 O 0.2507(4) 0.6492(7) 0.6117(5) 0.044(3) Uani 1 1 d . U . . .
C45 C 0.2797(6) 0.5339(9) 0.6824(6) 0.034(3) Uani 1 1 d . U . . .
C46 C 0.2186(6) 0.5317(10) 0.6788(6) 0.043(4) Uani 1 1 d . U . . .
H46 H 0.1878 0.5679 0.6496 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2018(6) 0.4802(12) 0.7151(7) 0.049(4) Uani 1 1 d . U . . .
H47 H 0.1598 0.4819 0.7118 0.059 Uiso 1 1 calc R U . . .
C48 C 0.2461(6) 0.4224(12) 0.7591(7) 0.051(4) Uani 1 1 d . U . . .
C49 C 0.3064(6) 0.4196(10) 0.7601(6) 0.043(4) Uani 1 1 d . U . . .
C50 C 0.3237(5) 0.4765(9) 0.7217(6) 0.036(3) Uani 1 1 d . U . . .
C51 C 0.3937(6) 0.4657(9) 0.7339(6) 0.036(3) Uani 1 1 d . U . . .
H51 H 0.4072 0.5062 0.7086 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3604(6) 0.3586(11) 0.7997(7) 0.049(4) Uani 1 1 d . U . . .
H52 H 0.3476 0.3176 0.8253 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4290(6) 0.4801(9) 0.8020(7) 0.039(3) Uani 1 1 d . U . . .
C54 C 0.4112(6) 0.4231(12) 0.8392(7) 0.048(4) Uani 1 1 d . U . . .
C55 C 0.4390(7) 0.4299(15) 0.9048(7) 0.059(5) Uani 1 1 d . U . . .
H55 H 0.4283 0.3914 0.9305 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4817(8) 0.4948(16) 0.9284(9) 0.071(6) Uani 1 1 d . U . . .
H56 H 0.5010 0.5009 0.9720 0.086 Uiso 1 1 calc R U . . .
C57 C 0.4985(8) 0.5509(15) 0.8943(10) 0.069(5) Uani 1 1 d . U . . .
H57 H 0.5288 0.5945 0.9146 0.082 Uiso 1 1 calc R U . . .
C58 C 0.4727(7) 0.5473(12) 0.8297(8) 0.050(4) Uani 1 1 d . U . . .
H58 H 0.4841 0.5880 0.8058 0.060 Uiso 1 1 calc R U . . .
C59 C 0.4009(6) 0.3702(10) 0.7206(7) 0.044(3) Uani 1 1 d . U . . .
C60 C 0.3829(7) 0.3128(11) 0.7581(8) 0.054(4) Uani 1 1 d . U . . .
C61 C 0.3893(10) 0.2213(12) 0.7510(13) 0.081(7) Uani 1 1 d . U . . .
H61 H 0.3781 0.1811 0.7753 0.097 Uiso 1 1 calc R U . . .
C62 C 0.4116(11) 0.1914(14) 0.7092(14) 0.095(8) Uani 1 1 d . U . . .
H62 H 0.4148 0.1303 0.7045 0.114 Uiso 1 1 calc R U . . .
C63 C 0.4297(11) 0.2479(15) 0.6739(12) 0.085(7) Uani 1 1 d . U . . .
H63 H 0.4464 0.2259 0.6462 0.102 Uiso 1 1 calc R U . . .
C64 C 0.4230(8) 0.3389(12) 0.6794(9) 0.059(4) Uani 1 1 d . U . . .
H64 H 0.4340 0.3781 0.6543 0.071 Uiso 1 1 calc R U . . .
C65 C 0.2963(6) 0.6028(8) 0.6456(5) 0.027(2) Uani 1 1 d . U . . .
O11A O 0.2701(11) 0.347(3) 0.8515(16) 0.056(11) Uani 0.46(4) 1 d D U P B 3
C66A C 0.2258(7) 0.3789(13) 0.8048(8) 0.062(5) Uani 0.46(4) 1 d D U P B 3
O12A O 0.1686(7) 0.3645(18) 0.7936(8) 0.033(7) Uani 0.46(4) 1 d D U P B 3
O11B O 0.2607(11) 0.3236(14) 0.8401(9) 0.028(6) Uani 0.54(4) 1 d D U P B 4
C66B C 0.2258(7) 0.3789(13) 0.8048(8) 0.062(5) Uani 0.54(4) 1 d D U P B 4
O12B O 0.1765(10) 0.4170(19) 0.8071(11) 0.054(7) Uani 0.54(4) 1 d D U P B 4
O5 O 0.0492(4) 0.3642(7) 0.7944(4) 0.043(2) Uani 1 1 d . U . . .
O6 O 0.0373(4) 0.2227(7) 0.7922(4) 0.040(2) Uani 1 1 d . U . . .
O7 O 0.1974(5) 0.7913(8) 0.5056(5) 0.058(3) Uani 1 1 d . U . . .
O8 O 0.2545(4) 0.8411(7) 0.4485(4) 0.038(2) Uani 1 1 d . U . . .
C23 C 0.0386(7) 0.8074(11) 0.2849(7) 0.053(5) Uani 1 1 d . U . . .
C24 C 0.0454(7) 0.7539(13) 0.3358(7) 0.059(5) Uani 1 1 d . U . . .
H24 H 0.0140 0.7120 0.3323 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0982(6) 0.7626(11) 0.3914(6) 0.045(4) Uani 1 1 d . U . . .
H25 H 0.1021 0.7269 0.4256 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1451(7) 0.8226(11) 0.3976(7) 0.046(4) Uani 1 1 d . U . . .
C27 C 0.1370(7) 0.8759(11) 0.3465(7) 0.055(5) Uani 1 1 d . U . . .
C28 C 0.0847(6) 0.8688(11) 0.2901(7) 0.052(4) Uani 1 1 d . U . . .
C29 C 0.0820(6) 0.9380(10) 0.2419(6) 0.041(3) Uani 1 1 d . U . . .
H29 H 0.0431 0.9339 0.2029 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1831(8) 0.9476(13) 0.3449(9) 0.069(6) Uani 1 1 d . U . . .
H30 H 0.2220 0.9523 0.3838 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1424(6) 0.9248(10) 0.2316(8) 0.047(4) Uani 1 1 d . U . . .
C32 C 0.1954(6) 0.9301(10) 0.2876(9) 0.055(5) Uani 1 1 d . U . . .
C33 C 0.2546(7) 0.9227(11) 0.2881(10) 0.054(4) Uani 1 1 d . U . . .
H33 H 0.2910 0.9264 0.3256 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2588(7) 0.9107(10) 0.2368(10) 0.055(4) Uani 1 1 d . U . . .
H34 H 0.2998 0.9059 0.2378 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2062(9) 0.9037(11) 0.1761(11) 0.068(5) Uani 1 1 d . U . . .
H35 H 0.2139 0.8943 0.1401 0.081 Uiso 1 1 calc R U . . .
C36 C 0.1433(7) 0.9109(10) 0.1716(10) 0.056(4) Uani 1 1 d . U . . .
H36 H 0.1069 0.9071 0.1341 0.068 Uiso 1 1 calc R U . . .
C37 C 0.0891(7) 1.0255(10) 0.2737(6) 0.044(4) Uani 1 1 d . U . . .
C38 C 0.1439(8) 1.0291(12) 0.3285(8) 0.057(5) Uani 1 1 d . U . . .
C39 C 0.1549(10) 1.1131(15) 0.3615(8) 0.068(6) Uani 1 1 d . U . . .
H39 H 0.1904 1.1189 0.3995 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1180(14) 1.1786(15) 0.3404(11) 0.086(6) Uani 1 1 d . U . . .
H40 H 0.1278 1.2327 0.3617 0.103 Uiso 1 1 calc R U . . .
C41 C 0.0620(12) 1.1703(15) 0.2845(11) 0.081(6) Uani 1 1 d . U . . .
H41 H 0.0340 1.2181 0.2700 0.097 Uiso 1 1 calc R U . . .
C42 C 0.0494(9) 1.0948(12) 0.2532(8) 0.056(4) Uani 1 1 d . U . . .
H42 H 0.0125 1.0896 0.2162 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0210(5) 0.2967(10) 0.7725(5) 0.032(3) Uani 1 1 d . U . . .
C44 C 0.2046(6) 0.8206(11) 0.4561(6) 0.047(4) Uani 1 1 d . U . . .
O1 O 0.1477(4) 1.0990(6) 0.8355(4) 0.037(2) Uani 1 1 d . U . . .
O2 O 0.2469(4) 1.1451(7) 0.8791(4) 0.042(2) Uani 1 1 d . U . . .
O3 O 0.2496(5) 0.8465(10) 0.6439(5) 0.062(3) Uani 1 1 d . U . . .
O4 O 0.3396(5) 0.9169(7) 0.6879(5) 0.042(2) Uani 1 1 d . U . . .
C1A C 0.2250(5) 1.0338(11) 0.8077(6) 0.046(3) Uani 0.421(8) 1 d D U P C 5
C2A C 0.1829(6) 0.9815(14) 0.7613(8) 0.081(6) Uani 0.421(8) 1 d D U P C 5
H2A H 0.1404 0.9783 0.7561 0.097 Uiso 0.421(8) 1 calc R U P C 5
C3A C 0.2028(7) 0.9336(15) 0.7222(8) 0.083(6) Uani 0.421(8) 1 d D U P C 5
H3A H 0.1739 0.8970 0.6914 0.099 Uiso 0.421(8) 1 calc R U P C 5
C4A C 0.2643(5) 0.9392(12) 0.7280(6) 0.052(4) Uani 0.421(8) 1 d D U P C 5
C5A C 0.3088(7) 0.9737(17) 0.7838(8) 0.093(6) Uani 0.421(8) 1 d D U P C 5
C6A C 0.2885(7) 1.0148(17) 0.8246(8) 0.095(6) Uani 0.421(8) 1 d D U P C 5
C7A C 0.3390(10) 1.0129(15) 0.8946(9) 0.035(7) Uani 0.421(8) 1 d D U P C 5
H7A H 0.3237 1.0439 0.9230 0.041 Uiso 0.421(8) 1 calc R U P C 5
C8A C 0.3781(9) 0.9330(14) 0.8222(10) 0.033(6) Uani 0.421(8) 1 d D U P C 5
H8A H 0.3938 0.9015 0.7943 0.039 Uiso 0.421(8) 1 calc R U P C 5
C9A C 0.3947(10) 1.0600(15) 0.8893(11) 0.032(7) Uani 0.421(8) 1 d D U P C 5
C10A C 0.4160(9) 1.0153(14) 0.8486(10) 0.021(5) Uani 0.421(8) 1 d D U P C 5
C11A C 0.4781(15) 1.039(2) 0.8481(15) 0.052(8) Uani 0.421(8) 1 d D U P C 5
H11A H 0.5025 1.0016 0.8346 0.062 Uiso 0.421(8) 1 calc R U P C 5
C12A C 0.4949(16) 1.122(2) 0.8701(18) 0.071(12) Uani 0.421(8) 1 d D U P C 5
H12A H 0.5245 1.1516 0.8588 0.085 Uiso 0.421(8) 1 calc R U P C 5
C13A C 0.4718(12) 1.166(2) 0.9072(13) 0.052(10) Uani 0.421(8) 1 d D U P C 5
H13M H 0.4916 1.2193 0.9254 0.062 Uiso 0.421(8) 1 calc R U P C 5
C14A C 0.4221(11) 1.1383(16) 0.9198(11) 0.034(7) Uani 0.421(8) 1 d D U P C 5
H14V H 0.4076 1.1688 0.9464 0.041 Uiso 0.421(8) 1 calc R U P C 5
C15A C 0.3628(12) 0.9218(15) 0.9175(10) 0.031(6) Uani 0.421(8) 1 d D U P C 5
C16A C 0.3851(12) 0.8779(15) 0.8776(10) 0.028(6) Uani 0.421(8) 1 d D U P C 5
C17A C 0.4149(12) 0.7972(16) 0.8947(11) 0.029(6) Uani 0.421(8) 1 d D U P C 5
H17A H 0.4326 0.7689 0.8699 0.034 Uiso 0.421(8) 1 calc R U P C 5
C18A C 0.4177(15) 0.759(2) 0.9497(12) 0.043(8) Uani 0.421(8) 1 d D U P C 5
H18A H 0.4347 0.7021 0.9606 0.051 Uiso 0.421(8) 1 calc R U P C 5
C19A C 0.396(2) 0.803(2) 0.9886(14) 0.058(10) Uani 0.421(8) 1 d D U P C 5
H19A H 0.4040 0.7808 1.0284 0.070 Uiso 0.421(8) 1 calc R U P C 5
C20A C 0.362(2) 0.8815(19) 0.9692(13) 0.055(10) Uani 0.421(8) 1 d D U P C 5
H20A H 0.3394 0.9056 0.9909 0.066 Uiso 0.421(8) 1 calc R U P C 5
C21A C 0.2047(6) 1.0959(8) 0.8451(5) 0.031(3) Uani 0.421(8) 1 d D U P C 5
C22A C 0.2865(6) 0.8972(10) 0.6834(6) 0.038(3) Uani 0.421(8) 1 d . U P C 5
C1B C 0.2250(5) 1.0338(11) 0.8077(6) 0.046(3) Uani 0.579(8) 1 d D U P C 6
C2B C 0.2885(7) 1.0148(17) 0.8246(8) 0.095(6) Uani 0.579(8) 1 d D U P C 6
H2B H 0.3182 1.0303 0.8646 0.114 Uiso 0.579(8) 1 calc R U P C 6
C3B C 0.3088(7) 0.9737(17) 0.7838(8) 0.093(6) Uani 0.579(8) 1 d D U P C 6
H3B H 0.3523 0.9687 0.7934 0.112 Uiso 0.579(8) 1 calc R U P C 6
C4B C 0.2643(5) 0.9392(12) 0.7280(6) 0.052(4) Uani 0.579(8) 1 d D U P C 6
C5B C 0.2028(7) 0.9336(15) 0.7222(8) 0.083(6) Uani 0.579(8) 1 d D U P C 6
C6B C 0.1829(6) 0.9815(14) 0.7613(8) 0.081(6) Uani 0.579(8) 1 d D U P C 6
C7B C 0.1231(10) 0.9399(16) 0.7677(10) 0.068(8) Uani 0.579(8) 1 d D U P C 6
H7B H 0.1103 0.9738 0.7968 0.082 Uiso 0.579(8) 1 calc R U P C 6
C8B C 0.1553(10) 0.8519(16) 0.6934(10) 0.068(8) Uani 0.579(8) 1 d D U P C 6
H8B H 0.1671 0.8174 0.6639 0.082 Uiso 0.579(8) 1 calc R U P C 6
C9B C 0.0739(12) 0.945(2) 0.7015(10) 0.089(10) Uani 0.579(8) 1 d D U P C 6
C10B C 0.0935(12) 0.898(2) 0.6610(10) 0.084(10) Uani 0.579(8) 1 d D U P C 6
C11B C 0.0551(19) 0.903(3) 0.5948(12) 0.109(14) Uani 0.579(8) 1 d D U P C 6
H11B H 0.0586 0.8643 0.5653 0.130 Uiso 0.579(8) 1 calc R U P C 6
C12B C 0.014(3) 0.971(4) 0.5799(18) 0.144(17) Uani 0.579(8) 1 d D U P C 6
H12B H -0.0041 0.9872 0.5376 0.173 Uiso 0.579(8) 1 calc R U P C 6
C13B C -0.006(2) 1.019(3) 0.6180(14) 0.129(17) Uani 0.579(8) 1 d D U P C 6
H13N H -0.0392 1.0600 0.6016 0.155 Uiso 0.579(8) 1 calc R U P C 6
C14B C 0.0241(17) 1.006(3) 0.6797(13) 0.093(12) Uani 0.579(8) 1 d D U P C 6
H14W H 0.0120 1.0379 0.7077 0.112 Uiso 0.579(8) 1 calc R U P C 6
C15B C 0.1272(16) 0.8428(16) 0.7815(12) 0.075(9) Uani 0.579(8) 1 d D U P C 6
C16B C 0.1457(15) 0.7936(16) 0.7408(13) 0.074(9) Uani 0.579(8) 1 d D U P C 6
C17B C 0.1461(19) 0.7039(16) 0.7457(15) 0.079(10) Uani 0.579(8) 1 d D U P C 6
H17B H 0.1548 0.6694 0.7168 0.095 Uiso 0.579(8) 1 calc R U P C 6
C18B C 0.134(2) 0.6618(18) 0.7934(16) 0.094(12) Uani 0.579(8) 1 d D U P C 6
H18B H 0.1372 0.6003 0.7982 0.113 Uiso 0.579(8) 1 calc R U P C 6
C19B C 0.116(2) 0.711(2) 0.8323(15) 0.105(14) Uani 0.579(8) 1 d D U P C 6
H19B H 0.1049 0.6841 0.8622 0.126 Uiso 0.579(8) 1 calc R U P C 6
C20B C 0.1162(16) 0.801(2) 0.8274(14) 0.083(10) Uani 0.579(8) 1 d D U P C 6
H20B H 0.1082 0.8348 0.8569 0.099 Uiso 0.579(8) 1 calc R U P C 6
C21B C 0.2047(6) 1.0959(8) 0.8451(5) 0.031(3) Uani 0.579(8) 1 d D U P C 6
C22B C 0.2865(6) 0.8972(10) 0.6834(6) 0.038(3) Uani 0.579(8) 1 d . U P C 6
O31 O 0.8437(15) 0.078(2) 0.6527(14) 0.143(15) Uani 0.63(2) 1 d D U P D 6
C148 C 0.8757(14) 0.0948(16) 0.7045(12) 0.063(8) Uani 0.63(2) 1 d D U P D 6
H148 H 0.9159 0.0681 0.7202 0.076 Uiso 0.63(2) 1 calc R U P D 6
N5 N 0.8644(10) 0.1455(15) 0.7448(10) 0.071(8) Uani 0.63(2) 1 d D U P D 6
C149 C 0.8005(13) 0.178(2) 0.719(2) 0.15(2) Uani 0.63(2) 1 d D U P D 6
H14S H 0.7941 0.2174 0.7484 0.220 Uiso 0.63(2) 1 calc R U P D 6
H14T H 0.7711 0.1294 0.7094 0.220 Uiso 0.63(2) 1 calc R U P D 6
H14U H 0.7931 0.2105 0.6806 0.220 Uiso 0.63(2) 1 calc R U P D 6
C150 C 0.9055(14) 0.164(2) 0.8058(12) 0.088(12) Uani 0.63(2) 1 d D U P D 6
H15A H 0.8856 0.2047 0.8240 0.132 Uiso 0.63(2) 1 calc R U P D 6
H15B H 0.9441 0.1898 0.8062 0.132 Uiso 0.63(2) 1 calc R U P D 6
H15C H 0.9157 0.1097 0.8299 0.132 Uiso 0.63(2) 1 calc R U P D 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zn2 O25 Zn1 108.0(4) . .
Zn2 O25 Zn6 109.9(3) . .
Zn1 O25 Zn6 110.7(3) . .
Zn2 O25 Zn4 108.2(3) . .
Zn1 O25 Zn4 108.0(3) . .
Zn6 O25 Zn4 111.9(3) . .
Zn7 O26 Zn5 108.2(3) . .
Zn7 O26 Zn3 106.8(4) . 2_647
Zn5 O26 Zn3 110.3(3) . 2_647
Zn7 O26 Zn8 111.5(3) . .
Zn5 O26 Zn8 107.8(4) . .
Zn3 O26 Zn8 112.1(3) 2_647 .
O25 Zn1 O8 112.6(3) . .
O25 Zn1 O14 121.5(3) . .
O8 Zn1 O14 105.1(4) . .
O25 Zn1 O16 112.0(3) . .
O8 Zn1 O16 101.1(4) . .
O14 Zn1 O16 102.1(3) . .
O25 Zn1 C87 97.4(3) . .
O8 Zn1 C87 130.1(4) . .
O14 Zn1 C87 27.1(4) . .
O16 Zn1 C87 103.2(4) . .
O25 Zn1 Zn2 35.9(2) . .
O8 Zn1 Zn2 124.7(3) . .
O14 Zn1 Zn2 129.8(3) . .
O16 Zn1 Zn2 76.3(2) . .
C87 Zn1 Zn2 103.2(3) . .
O25 Zn2 O4 111.8(4) . .
O25 Zn2 O21 118.8(3) . .
O4 Zn2 O21 104.5(4) . .
O25 Zn2 O15 114.0(3) . .
O4 Zn2 O15 105.3(4) . .
O21 Zn2 O15 101.0(4) . .
O25 Zn2 C22A 93.4(3) . .
O4 Zn2 C22A 18.5(4) . .
O21 Zn2 C22A 114.5(4) . .
O15 Zn2 C22A 116.2(4) . .
O25 Zn2 Zn1 36.1(2) . .
O4 Zn2 Zn1 124.4(3) . .
O21 Zn2 Zn1 129.9(3) . .
O15 Zn2 Zn1 77.9(2) . .
C22A Zn2 Zn1 110.1(3) . .
O25 Zn2 Zn6 35.1(2) . .
O4 Zn2 Zn6 76.6(3) . .
O21 Zn2 Zn6 130.1(3) . .
O15 Zn2 Zn6 127.3(2) . .
C22A Zn2 Zn6 58.2(3) . .
Zn1 Zn2 Zn6 60.88(4) . .
O26 Zn3 O30A 135.4(6) 2_657 .
O26 Zn3 O19A 103.2(5) 2_657 2_657
O26 Zn3 O18 116.9(3) 2_657 .
O30A Zn3 O18 106.0(6) . .
O19A Zn3 O18 93.2(6) 2_657 .
O26 Zn3 O30B 134.8(5) 2_657 .
O18 Zn3 O30B 103.8(5) . .
O26 Zn3 O19B 85.9(7) 2_657 2_657
O18 Zn3 O19B 86.6(6) . 2_657
O26 Zn3 O24 88.4(3) 2_657 .
O30A Zn3 O24 104.8(6) . .
O19A Zn3 O24 165.8(6) 2_657 .
O18 Zn3 O24 88.7(4) . .
O30B Zn3 O24 73.1(6) . .
O19B Zn3 O24 170.0(8) 2_657 .
O26 Zn3 Zn7 36.3(2) 2_657 2_657
O30A Zn3 Zn7 162.4(5) . 2_657
O19A Zn3 Zn7 102.8(6) 2_657 2_657
O18 Zn3 Zn7 80.8(2) . 2_657
O30B Zn3 Zn7 163.5(4) . 2_657
O19B Zn3 Zn7 79.2(8) 2_657 2_657
O24 Zn3 Zn7 91.4(3) . 2_657
O25 Zn4 O22 104.3(3) . .
O25 Zn4 O9 95.9(3) . .
O22 Zn4 O9 88.7(4) . .
O25 Zn4 O29 166.5(3) . .
O22 Zn4 O29 81.5(4) . .
O9 Zn4 O29 96.4(4) . .
O25 Zn4 O28 87.4(4) . .
O22 Zn4 O28 168.1(4) . .
O9 Zn4 O28 87.9(4) . .
O29 Zn4 O28 87.6(4) . .
O25 Zn4 O13 82.7(3) . .
O22 Zn4 O13 91.7(3) . .
O9 Zn4 O13 178.6(4) . .
O29 Zn4 O13 85.0(4) . .
O28 Zn4 O13 92.0(3) . .
O26 Zn5 O11B 114.8(7) . .
O26 Zn5 O23 120.5(3) . 2_647
O11B Zn5 O23 110.6(8) . 2_647
O26 Zn5 O2 107.2(4) . 1_545
O11B Zn5 O2 96.6(8) . 1_545
O23 Zn5 O2 103.6(4) 2_647 1_545
O26 Zn5 O11A 115.2(9) . .
O23 Zn5 O11A 101.3(9) 2_647 .
O2 Zn5 O11A 108.1(16) 1_545 .
O26 Zn5 Zn7 35.7(2) . .
O11B Zn5 Zn7 113.2(7) . .
O23 Zn5 Zn7 136.2(2) 2_647 .
O2 Zn5 Zn7 72.1(3) 1_545 .
O11A Zn5 Zn7 121.8(7) . .
O26 Zn5 Zn8 36.5(2) . .
O11B Zn5 Zn8 81.3(6) . .
O23 Zn5 Zn8 126.3(3) 2_647 .
O2 Zn5 Zn8 127.6(3) 1_545 .
O11A Zn5 Zn8 79.2(10) . .
Zn7 Zn5 Zn8 61.60(4) . .
O25 Zn6 O7 113.0(4) . .
O25 Zn6 O10 115.2(4) . .
O7 Zn6 O10 108.4(5) . .
O25 Zn6 O3 110.6(4) . .
O7 Zn6 O3 104.3(5) . .
O10 Zn6 O3 104.4(5) . .
O25 Zn6 Zn2 35.0(2) . .
O7 Zn6 Zn2 125.7(4) . .
O10 Zn6 Zn2 124.5(3) . .
O3 Zn6 Zn2 75.7(3) . .
O26 Zn7 O6 115.7(4) . .
O26 Zn7 O17 110.5(3) . .
O6 Zn7 O17 106.2(4) . .
O26 Zn7 O1 117.4(4) . 1_545
O6 Zn7 O1 100.9(4) . 1_545
O17 Zn7 O1 105.0(4) . 1_545
O26 Zn7 Zn3 36.9(2) . 2_647
O6 Zn7 Zn3 129.5(3) . 2_647
O17 Zn7 Zn3 73.6(2) . 2_647
O1 Zn7 Zn3 128.6(3) 1_545 2_647
O26 Zn7 Zn5 36.1(2) . .
O6 Zn7 Zn5 127.4(3) . .
O17 Zn7 Zn5 124.2(3) . .
O1 Zn7 Zn5 81.3(3) 1_545 .
Zn3 Zn7 Zn5 61.56(4) 2_647 .
O20A Zn8 O26 109.2(5) . .
O26 Zn8 O12B 106.3(7) . .
O20A Zn8 O5 86.3(10) . .
O26 Zn8 O5 102.9(4) . .
O12B Zn8 O5 94.9(9) . .
O26 Zn8 O20B 108.7(8) . .
O5 Zn8 O20B 95.7(11) . .
O20A Zn8 O27 96.4(12) . .
O26 Zn8 O27 86.8(7) . .
O12B Zn8 O27 76.3(11) . .
O5 Zn8 O27 168.6(8) . .
O20B Zn8 O27 86.8(12) . .
O26 Zn8 O12A 90.3(7) . .
O5 Zn8 O12A 82.3(5) . .
O27 Zn8 O12A 91.6(8) . .
O20A Zn8 Zn5 136.5(6) . .
O26 Zn8 Zn5 35.7(2) . .
O12B Zn8 Zn5 73.5(6) . .
O5 Zn8 Zn5 119.6(3) . .
O20B Zn8 Zn5 131.1(10) . .
O27 Zn8 Zn5 65.4(6) . .
O12A Zn8 Zn5 64.2(5) . .
C133 O27 Zn8 136(2) . .
O27 C133 N1 136(3) . .
O27 C133 H133 112.0 . .
N1 C133 H133 112.0 . .
C133 N1 C135 127(2) . .
C133 N1 C134 122(2) . .
C135 N1 C134 111(2) . .
N1 C134 H13A 109.5 . .
N1 C134 H13B 109.5 . .
H13A C134 H13B 109.5 . .
N1 C134 H13C 109.5 . .
H13A C134 H13C 109.5 . .
H13B C134 H13C 109.5 . .
N1 C135 H13D 109.5 . .
N1 C135 H13E 109.5 . .
H13D C135 H13E 109.5 . .
N1 C135 H13F 109.5 . .
H13D C135 H13F 109.5 . .
H13E C135 H13F 109.5 . .
C136 O28 Zn4 136.5(16) . .
O28 C136 N2 133(3) . .
O28 C136 H136 113.5 . .
N2 C136 H136 113.5 . .
C136 N2 C138 137(3) . .
C136 N2 C137 112(2) . .
C138 N2 C137 111(2) . .
N2 C137 H13G 109.5 . .
N2 C137 H13H 109.5 . .
H13G C137 H13H 109.5 . .
N2 C137 H13I 109.5 . .
H13G C137 H13I 109.5 . .
H13H C137 H13I 109.5 . .
N2 C138 H13J 109.5 . .
N2 C138 H13K 109.5 . .
H13J C138 H13K 109.5 . .
N2 C138 H13L 109.5 . .
H13J C138 H13L 109.5 . .
H13K C138 H13L 109.5 . .
C139 O29 Zn4 129.3(11) . .
O29 C139 N3 128.4(15) . .
O29 C139 H139 115.8 . .
N3 C139 H139 115.8 . .
C139 N3 C141 121.1(12) . .
C139 N3 C140 124.6(12) . .
C141 N3 C140 114.3(12) . .
N3 C140 H14A 109.5 . .
N3 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
N3 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
N3 C141 H14D 109.5 . .
N3 C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
N3 C141 H14F 109.5 . .
H14D C141 H14F 109.5 . .
H14E C141 H14F 109.5 . .
C142 O30A Zn3 128.8(16) . .
O30A C142 N4A 150.2(19) . .
O30A C142 H142 104.9 . .
N4A C142 H142 104.9 . .
C142 N4A C144 137.5(18) . .
C142 N4A C143 104.9(18) . .
C144 N4A C143 113(2) . .
N4A C143 H14G 109.5 . .
N4A C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
N4A C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
N4A C144 H14J 109.5 . .
N4A C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
N4A C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
H14M C146 H14N 109.5 . .
H14M C146 H14O 109.5 . .
H14N C146 H14O 109.5 . .
H14P C147 H14Q 109.5 . .
H14P C147 H14R 109.5 . .
H14Q C147 H14R 109.5 . .
C87 O13 Zn4 117.5(7) . .
C87 O14 Zn1 106.0(7) . .
C88 O15 Zn2 127.2(8) . .
C88 O16 Zn1 127.0(7) . .
C68 C67 C72 119.8(10) . .
C68 C67 C87 117.6(10) . .
C72 C67 C87 122.5(10) . .
C69 C68 C67 121.0(10) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 119.6(11) . 2_646
C68 C69 H69 120.2 . .
C70 C69 H69 120.2 2_646 .
C71 C70 C69 119.5(11) . 2_656
C71 C70 C88 120.5(10) . .
C69 C70 C88 119.7(10) 2_656 .
C72 C71 C70 120.5(10) 2_656 .
C72 C71 C74 112.7(10) 2_656 .
C70 C71 C74 126.8(10) . .
C71 C72 C67 119.6(11) 2_646 .
C71 C72 C73 113.2(10) 2_646 .
C67 C72 C73 127.2(11) . .
C81 C73 C72 107.0(11) . .
C81 C73 C75 105.9(10) . .
C72 C73 C75 104.4(10) . .
C81 C73 H73 112.9 . .
C72 C73 H73 112.9 . .
C75 C73 H73 112.9 . .
C76 C74 C82 107.1(10) . .
C76 C74 C71 104.7(9) . .
C82 C74 C71 105.3(10) . .
C76 C74 H74 113.0 . .
C82 C74 H74 113.0 . .
C71 C74 H74 113.0 . .
C80 C75 C76 120.7(12) . 2_646
C80 C75 C73 126.8(11) . .
C76 C75 C73 112.5(11) 2_646 .
C75 C76 C77 119.1(11) 2_656 .
C75 C76 C74 113.8(10) 2_656 .
C77 C76 C74 127.2(11) . .
C78 C77 C76 120.6(13) . .
C78 C77 H77 119.7 . .
C76 C77 H77 119.7 . .
C77 C78 C79 120.7(13) . .
C77 C78 H78 119.6 . .
C79 C78 H78 119.6 . .
C80 C79 C78 119.8(14) 2_656 .
C80 C79 H79 120.1 2_656 .
C78 C79 H79 120.1 . .
C75 C80 C79 119.0(13) . 2_646
C75 C80 H80 120.5 . .
C79 C80 H80 120.5 2_646 .
C86 C81 C82 122.3(13) . 2_646
C86 C81 C73 126.2(13) . .
C82 C81 C73 111.5(11) 2_646 .
C83 C82 C81 118.7(13) . 2_656
C83 C82 C74 126.9(13) . .
C81 C82 C74 114.5(11) 2_656 .
C82 C83 C84 117.2(16) . .
C82 C83 H83 121.4 . .
C84 C83 H83 121.4 . .
C85 C84 C83 122.1(15) . .
C85 C84 H84 118.9 . .
C83 C84 H84 118.9 . .
C84 C85 C86 122.0(15) . 2_656
C84 C85 H85 119.0 . .
C86 C85 H85 119.0 2_656 .
C81 C86 C85 117.7(15) . 2_646
C81 C86 H86 121.1 . .
C85 C86 H86 121.1 2_646 .
O14 C87 O13 125.8(11) . .
O14 C87 C67 119.7(10) . .
O13 C87 C67 114.5(10) . .
O14 C87 Zn1 46.9(6) . .
O13 C87 Zn1 79.1(7) . .
C67 C87 Zn1 165.6(8) . .
O15 C88 O16 126.6(11) . .
O15 C88 C70 118.9(10) . .
O16 C88 C70 114.4(10) . .
C109 O17 Zn7 135.4(8) . .
C109 O18 Zn3 122.9(7) 2_657 .
C90 C89 C94 117.7(10) . .
C90 C89 C109 120.9(10) . 2_557
C94 C89 C109 121.3(10) . 2_557
C89 C90 C91 121.1(11) . .
C89 C90 H90 119.4 . .
C91 C90 H90 119.4 . .
C92 C91 C90 121.3(11) . .
C92 C91 H91 119.4 . .
C90 C91 H91 119.4 . .
C91 C92 C93 119.4(11) . .
C91 C92 C110 117.6(10) . .
C93 C92 C110 122.9(11) . .
C92 C93 C94 119.4(11) . .
C92 C93 C96 128.8(12) . .
C94 C93 C96 111.8(12) . .
C93 C94 C89 120.8(11) . .
C93 C94 C95 114.1(11) . .
C89 C94 C95 125.1(11) . .
C103 C95 C94 106.1(13) . .
C103 C95 C97 106.7(12) . .
C94 C95 C97 103.6(13) . .
C103 C95 H95 113.2 . .
C94 C95 H95 113.2 . .
C97 C95 H95 113.2 . .
C104 C96 C93 105.6(10) . .
C104 C96 C98 108.0(12) . .
C93 C96 C98 104.6(11) . .
C104 C96 H96 112.7 . .
C93 C96 H96 112.7 . .
C98 C96 H96 112.7 . .
C98 C97 C102 123(2) . .
C98 C97 C95 112.9(13) . .
C102 C97 C95 124.4(17) . .
C99 C98 C97 119.4(16) . .
C99 C98 C96 127.9(16) . .
C97 C98 C96 112.7(15) . .
C98 C99 C100 121(2) . .
C98 C99 H99 119.4 . .
C100 C99 H99 119.4 . .
C99 C100 C101 116(2) . .
C99 C100 H100 121.9 . .
C101 C100 H100 121.9 . .
C102 C101 C100 123(2) . .
C102 C101 H101 118.5 . .
C100 C101 H101 118.5 . .
C101 C102 C97 117(2) . .
C101 C102 H102 121.4 . .
C97 C102 H102 121.4 . .
C108 C103 C104 117.3(16) . .
C108 C103 C95 128.4(15) . .
C104 C103 C95 114.3(14) . .
C105 C104 C103 122.4(15) . .
C105 C104 C96 125.6(13) . .
C103 C104 C96 112.0(13) . .
C104 C105 C106 118.5(17) . .
C104 C105 H105 120.7 . .
C106 C105 H105 120.7 . .
C107 C106 C105 118.8(19) . .
C107 C106 H106 120.6 . .
C105 C106 H106 120.6 . .
C106 C107 C108 122.5(17) . .
C106 C107 H107 118.8 . .
C108 C107 H107 118.8 . .
C107 C108 C103 120.4(17) . .
C107 C108 H108 119.8 . .
C103 C108 H108 119.8 . .
O17 C109 O18 125.9(10) . 2_647
O17 C109 C89 118.6(10) . 2_547
O18 C109 C89 115.5(10) 2_647 2_547
C110 O19A Zn3 132.4(12) . 2_647
O20A C110 O19A 125.3(16) . .
O20A C110 C92 118.6(14) . .
O19A C110 C92 112.9(12) . .
C110 O20A Zn8 125.0(15) . .
C131 O21 Zn2 123.7(7) . .
C131 O22 Zn4 135.8(7) . .
C116 C111 C112 118.3(9) . .
C116 C111 C131 124.9(9) . .
C112 C111 C131 116.8(9) . .
C113 C112 C111 120.8(10) . .
C113 C112 H112 119.6 . .
C111 C112 H112 119.6 . .
C112 C113 C114 121.3(10) . .
C112 C113 H113 119.3 . .
C114 C113 H113 119.3 . .
C113 C114 C115 119.0(9) . .
C113 C114 C132 118.6(9) . .
C115 C114 C132 122.1(9) . .
C114 C115 C116 119.4(9) . .
C114 C115 C118 127.2(8) . .
C116 C115 C118 113.4(8) . .
C111 C116 C115 121.0(9) . .
C111 C116 C117 126.4(8) . .
C115 C116 C117 112.6(8) . .
C125 C117 C119 103.7(8) . .
C125 C117 C116 107.1(8) . .
C119 C117 C116 105.1(8) . .
C125 C117 H117 113.4 . .
C119 C117 H117 113.4 . .
C116 C117 H117 113.4 . .
C120 C118 C126 106.2(8) . .
C120 C118 C115 103.7(8) . .
C126 C118 C115 106.8(8) . .
C120 C118 H118 113.1 . .
C126 C118 H118 113.1 . .
C115 C118 H118 113.1 . .
C120 C119 C124 119.9(10) . .
C120 C119 C117 112.9(9) . .
C124 C119 C117 127.2(9) . .
C119 C120 C121 119.4(10) . .
C119 C120 C118 113.9(9) . .
C121 C120 C118 126.7(10) . .
C122 C121 C120 118.3(11) . .
C122 C121 H121 120.8 . .
C120 C121 H121 120.8 . .
C123 C122 C121 122.4(12) . .
C123 C122 H122 118.8 . .
C121 C122 H122 118.8 . .
C122 C123 C124 121.2(12) . .
C122 C123 H123 119.4 . .
C124 C123 H123 119.4 . .
C123 C124 C119 118.8(11) . .
C123 C124 H124 120.6 . .
C119 C124 H124 120.6 . .
C130 C125 C126 119.6(9) . .
C130 C125 C117 126.0(9) . .
C126 C125 C117 114.4(8) . .
C127 C126 C125 120.8(10) . .
C127 C126 C118 126.9(9) . .
C125 C126 C118 112.3(8) . .
C126 C127 C128 119.7(10) . .
C126 C127 H127 120.1 . .
C128 C127 H127 120.1 . .
C127 C128 C129 119.3(10) . .
C127 C128 H128 120.3 . .
C129 C128 H128 120.3 . .
C130 C129 C128 119.9(10) . .
C130 C129 H129 120.1 . .
C128 C129 H129 120.1 . .
C125 C130 C129 120.6(10) . .
C125 C130 H130 119.7 . .
C129 C130 H130 119.7 . .
O22 C131 O21 127.6(9) . .
O22 C131 C111 118.6(10) . .
O21 C131 C111 113.8(9) . .
C132 O23 Zn5 108.5(6) . 2_657
O24 C132 O23 123.5(10) . .
O24 C132 C114 120.0(9) . .
O23 C132 C114 116.2(9) . .
C132 O24 Zn3 124.3(10) . .
C65 O9 Zn4 137.7(8) . .
C65 O10 Zn6 120.5(8) . .
C50 C45 C46 119.2(11) . .
C50 C45 C65 122.5(11) . .
C46 C45 C65 118.3(11) . .
C47 C46 C45 122.2(12) . .
C47 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
C46 C47 C48 121.3(12) . .
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 . .
C49 C48 C47 116.9(12) . .
C49 C48 C66A 125.7(12) . .
C47 C48 C66A 116.9(13) . .
C48 C49 C50 120.7(12) . .
C48 C49 C52 126.5(12) . .
C50 C49 C52 112.7(11) . .
C45 C50 C49 119.5(11) . .
C45 C50 C51 129.3(11) . .
C49 C50 C51 111.2(11) . .
C53 C51 C59 107.8(11) . .
C53 C51 C50 105.4(11) . .
C59 C51 C50 105.2(11) . .
C53 C51 H51 112.6 . .
C59 C51 H51 112.6 . .
C50 C51 H51 112.6 . .
C60 C52 C54 108.8(13) . .
C60 C52 C49 107.9(13) . .
C54 C52 C49 102.6(13) . .
C60 C52 H52 112.4 . .
C54 C52 H52 112.4 . .
C49 C52 H52 112.4 . .
C58 C53 C54 120.0(15) . .
C58 C53 C51 125.9(13) . .
C54 C53 C51 114.0(13) . .
C53 C54 C55 121.0(15) . .
C53 C54 C52 111.4(13) . .
C55 C54 C52 127.6(14) . .
C56 C55 C54 115.8(17) . .
C56 C55 H55 122.1 . .
C54 C55 H55 122.1 . .
C57 C56 C55 124.5(18) . .
C57 C56 H56 117.7 . .
C55 C56 H56 117.7 . .
C56 C57 C58 122.1(18) . .
C56 C57 H57 119.0 . .
C58 C57 H57 119.0 . .
C57 C58 C53 116.5(16) . .
C57 C58 H58 121.7 . .
C53 C58 H58 121.7 . .
C64 C59 C60 121.3(16) . .
C64 C59 C51 126.4(15) . .
C60 C59 C51 112.2(15) . .
C61 C60 C59 117(2) . .
C61 C60 C52 129.2(18) . .
C59 C60 C52 113.4(14) . .
C62 C61 C60 120(2) . .
C62 C61 H61 119.9 . .
C60 C61 H61 119.9 . .
C61 C62 C63 122(2) . .
C61 C62 H62 119.2 . .
C63 C62 H62 119.2 . .
C62 C63 C64 119(2) . .
C62 C63 H63 120.3 . .
C64 C63 H63 120.3 . .
C59 C64 C63 120(2) . .
C59 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
O9 C65 O10 125.7(11) . .
O9 C65 C45 119.7(10) . .
O10 C65 C45 114.5(11) . .
C66A O11A Zn5 117.2(18) . .
O11A C66A O12A 122.2(18) . .
O11A C66A C48 114.6(17) . .
O12A C66A C48 122.6(15) . .
C66A O12A Zn8 119.1(15) . .
C43 O5 Zn8 137.8(9) . .
C43 O6 Zn7 125.3(8) . .
C44 O7 Zn6 125.8(9) . .
C44 O8 Zn1 127.0(8) . .
C28 C23 C24 120.0(12) . .
C28 C23 C43 123.2(12) . 2_556
C24 C23 C43 116.7(12) . 2_556
C25 C24 C23 120.0(14) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 121.2(14) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 117.9(13) . .
C25 C26 C44 118.3(13) . .
C27 C26 C44 123.5(13) . .
C28 C27 C26 122.4(13) . .
C28 C27 C30 112.2(13) . .
C26 C27 C30 125.4(13) . .
C23 C28 C27 118.6(13) . .
C23 C28 C29 126.8(11) . .
C27 C28 C29 114.3(12) . .
C37 C29 C31 105.8(11) . .
C37 C29 C28 106.1(12) . .
C31 C29 C28 105.1(12) . .
C37 C29 H29 113.0 . .
C31 C29 H29 113.0 . .
C28 C29 H29 113.0 . .
C38 C30 C32 103.3(13) . .
C38 C30 C27 103.9(14) . .
C32 C30 C27 106.2(15) . .
C38 C30 H30 114.1 . .
C32 C30 H30 114.1 . .
C27 C30 H30 114.1 . .
C32 C31 C36 125.6(15) . .
C32 C31 C29 110.8(15) . .
C36 C31 C29 123.6(13) . .
C33 C32 C31 119.9(19) . .
C33 C32 C30 123.7(16) . .
C31 C32 C30 116.3(14) . .
C34 C33 C32 117.8(18) . .
C34 C33 H33 121.1 . .
C32 C33 H33 121.1 . .
C33 C34 C35 126.1(16) . .
C33 C34 H34 116.9 . .
C35 C34 H34 116.9 . .
C36 C35 C34 119.5(19) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C31 111.1(17) . .
C35 C36 H36 124.5 . .
C31 C36 H36 124.5 . .
C42 C37 C38 122.0(17) . .
C42 C37 C29 126.2(14) . .
C38 C37 C29 111.7(15) . .
C37 C38 C39 115.0(17) . .
C37 C38 C30 115.9(16) . .
C39 C38 C30 129.1(16) . .
C40 C39 C38 122.1(19) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C39 C40 C41 120(2) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 120(2) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C41 C42 C37 120.7(19) . .
C41 C42 H42 119.7 . .
C37 C42 H42 119.7 . .
O5 C43 O6 126.3(10) . .
O5 C43 C23 115.5(13) . 2_546
O6 C43 C23 118.2(13) . 2_546
O8 C44 O7 130.6(12) . .
O8 C44 C26 114.4(12) . .
O7 C44 C26 114.7(12) . .
C21A O1 Zn7 123.1(8) . 1_565
C21A O2 Zn5 132.7(8) . 1_565
C22A O3 Zn6 130.0(9) . .
C22A O4 Zn2 131.7(9) . .
C2A C1A C6A 115.6(13) . .
C2A C1A C21A 122.8(10) . .
C6A C1A C21A 120.8(11) . .
C1A C2A C3A 120.6(12) . .
C1A C2A H2A 119.7 . .
C3A C2A H2A 119.7 . .
C4A C3A C2A 120.5(12) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C3A C4A C5A 117.1(12) . .
C6A C5A C4A 119.6(13) . .
C6A C5A C8A 109.1(14) . .
C4A C5A C8A 124.6(15) . .
C5A C6A C1A 120.9(13) . .
C5A C6A C7A 113.5(14) . .
C1A C6A C7A 123.5(14) . .
C15A C7A C9A 105.3(18) . .
C15A C7A C6A 113.4(18) . .
C9A C7A C6A 101.5(16) . .
C15A C7A H7A 112.0 . .
C9A C7A H7A 112.0 . .
C6A C7A H7A 112.0 . .
C16A C8A C10A 105.4(18) . .
C16A C8A C5A 115.8(18) . .
C10A C8A C5A 101.0(15) . .
C16A C8A H8A 111.3 . .
C10A C8A H8A 111.3 . .
C5A C8A H8A 111.3 . .
C14A C9A C10A 123.0(19) . .
C14A C9A C7A 125.5(18) . .
C10A C9A C7A 111.5(16) . .
C9A C10A C11A 119.4(18) . .
C9A C10A C8A 111.9(16) . .
C11A C10A C8A 126.9(18) . .
C12A C11A C10A 110(2) . .
C12A C11A H11A 124.8 . .
C10A C11A H11A 124.8 . .
C11A C12A C13A 125(3) . .
C11A C12A H12A 117.6 . .
C13A C12A H12A 117.6 . .
C14A C13A C12A 124(3) . .
C14A C13A H13M 117.8 . .
C12A C13A H13M 117.8 . .
C13A C14A C9A 114(2) . .
C13A C14A H14V 123.2 . .
C9A C14A H14V 123.2 . .
C20A C15A C16A 121.2(19) . .
C20A C15A C7A 126.6(18) . .
C16A C15A C7A 112.1(16) . .
C17A C16A C15A 119.9(17) . .
C17A C16A C8A 127.9(17) . .
C15A C16A C8A 111.9(16) . .
C16A C17A C18A 118.1(19) . .
C16A C17A H17A 120.9 . .
C18A C17A H17A 120.9 . .
C19A C18A C17A 121(2) . .
C19A C18A H18A 119.6 . .
C17A C18A H18A 119.6 . .
C18A C19A C20A 120(2) . .
C18A C19A H19A 119.8 . .
C20A C19A H19A 119.8 . .
C15A C20A C19A 118(2) . .
C15A C20A H20A 121.1 . .
C19A C20A H20A 121.1 . .
O2 C21A O1 126.7(11) . .
O2 C21A C1A 114.3(11) . .
O1 C21A C1A 118.7(11) . .
O4 C22A O3 125.2(12) . .
O4 C22A Zn2 29.8(6) . .
O3 C22A Zn2 95.7(8) . .
C15B C7B C9B 103(2) . .
C15B C7B H7B 111.9 . .
C9B C7B H7B 111.9 . .
C10B C8B C16B 105(2) . .
C10B C8B H8B 111.6 . .
C16B C8B H8B 111.6 . .
C10B C9B C14B 122(2) . .
C10B C9B C7B 110.8(18) . .
C14B C9B C7B 125(2) . .
C9B C10B C11B 118(2) . .
C9B C10B C8B 113.4(18) . .
C11B C10B C8B 128(2) . .
C12B C11B C10B 113(3) . .
C12B C11B H11B 123.7 . .
C10B C11B H11B 123.7 . .
C11B C12B C13B 129(3) . .
C11B C12B H12B 115.6 . .
C13B C12B H12B 115.6 . .
C14B C13B C12B 118(3) . .
C14B C13B H13N 121.1 . .
C12B C13B H13N 121.1 . .
C13B C14B C9B 118(2) . .
C13B C14B H14W 120.8 . .
C9B C14B H14W 120.8 . .
C20B C15B C16B 119(2) . .
C20B C15B C7B 128(2) . .
C16B C15B C7B 112.6(18) . .
C17B C16B C15B 118(2) . .
C17B C16B C8B 131(2) . .
C15B C16B C8B 111.3(18) . .
C16B C17B C18B 121(2) . .
C16B C17B H17B 119.3 . .
C18B C17B H17B 119.3 . .
C19B C18B C17B 119(2) . .
C19B C18B H18B 120.4 . .
C17B C18B H18B 120.4 . .
C18B C19B C20B 119(2) . .
C18B C19B H19B 120.4 . .
C20B C19B H19B 120.4 . .
C15B C20B C19B 123(2) . .
C15B C20B H20B 118.7 . .
C19B C20B H20B 118.7 . .
O31 C148 N5 130(3) . .
O31 C148 H148 114.8 . .
N5 C148 H148 114.8 . .
C148 N5 C150 127(2) . .
C148 N5 C149 111(2) . .
C150 N5 C149 122(2) . .
N5 C149 H14S 109.5 . .
N5 C149 H14T 109.5 . .
H14S C149 H14T 109.5 . .
N5 C149 H14U 109.5 . .
H14S C149 H14U 109.5 . .
H14T C149 H14U 109.5 . .
N5 C150 H15A 109.5 . .
N5 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
N5 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O25 Zn2 1.918(7) .
O25 Zn1 1.928(7) .
O25 Zn6 1.927(7) .
O25 Zn4 2.044(7) .
O26 Zn7 1.917(7) .
O26 Zn5 1.935(7) .
O26 Zn3 1.943(7) 2_647
O26 Zn8 1.971(7) .
Zn1 O8 1.957(8) .
Zn1 O14 1.970(8) .
Zn1 O16 1.977(8) .
Zn1 C87 2.595(12) .
Zn1 Zn2 3.1127(16) .
Zn2 O4 1.941(9) .
Zn2 O21 1.943(8) .
Zn2 O15 1.979(8) .
Zn2 C22A 2.914(13) .
Zn2 Zn6 3.1484(17) .
Zn3 O26 1.943(7) 2_657
Zn3 O30A 1.946(16) .
Zn3 O19A 1.977(15) 2_657
Zn3 O18 1.998(8) .
Zn3 O30B 2.036(14) .
Zn3 O19B 2.10(2) 2_657
Zn3 O24 2.186(11) .
Zn3 Zn7 3.0988(18) 2_657
Zn4 O22 2.053(8) .
Zn4 O9 2.064(8) .
Zn4 O29 2.118(10) .
Zn4 O28 2.190(9) .
Zn4 O13 2.204(8) .
Zn5 O11B 1.945(17) .
Zn5 O23 1.937(8) 2_647
Zn5 O2 2.004(10) 1_545
Zn5 O11A 2.03(2) .
Zn5 Zn7 3.1206(17) .
Zn5 Zn8 3.1565(17) .
Zn6 O7 1.955(10) .
Zn6 O10 1.960(10) .
Zn6 O3 1.991(11) .
Zn7 O6 1.952(9) .
Zn7 O17 1.963(8) .
Zn7 O1 1.969(9) 1_545
Zn7 Zn3 3.0988(18) 2_647
Zn8 O20A 1.967(19) .
Zn8 O12B 1.988(16) .
Zn8 O5 2.043(9) .
Zn8 O20B 2.10(2) .
Zn8 O27 2.137(17) .
Zn8 O12A 2.193(19) .
O27 C133 1.18(2) .
C133 N1 1.31(2) .
C133 H133 0.9500 .
N1 C135 1.39(2) .
N1 C134 1.46(2) .
C134 H13A 0.9800 .
C134 H13B 0.9800 .
C134 H13C 0.9800 .
C135 H13D 0.9800 .
C135 H13E 0.9800 .
C135 H13F 0.9800 .
O28 C136 1.21(2) .
C136 N2 1.34(2) .
C136 H136 0.9500 .
N2 C138 1.41(2) .
N2 C137 1.48(2) .
C137 H13G 0.9800 .
C137 H13H 0.9800 .
C137 H13I 0.9800 .
C138 H13J 0.9800 .
C138 H13K 0.9800 .
C138 H13L 0.9800 .
O29 C139 1.192(15) .
C139 N3 1.320(16) .
C139 H139 0.9500 .
N3 C141 1.420(16) .
N3 C140 1.456(15) .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 H14D 0.9800 .
C141 H14E 0.9800 .
C141 H14F 0.9800 .
O30A C142 1.196(17) .
C142 N4A 1.297(14) .
C142 H142 0.9500 .
N4A C144 1.37(2) .
N4A C143 1.53(2) .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
C146 H14M 0.9800 .
C146 H14N 0.9800 .
C146 H14O 0.9800 .
C147 H14P 0.9800 .
C147 H14Q 0.9800 .
C147 H14R 0.9800 .
O13 C87 1.275(14) .
O14 C87 1.232(15) .
O15 C88 1.227(14) .
O16 C88 1.277(14) .
C67 C68 1.399(15) .
C67 C72 1.408(15) .
C67 C87 1.541(16) .
C68 C69 1.389(17) .
C68 H68 0.9500 .
C69 C70 1.413(16) 2_646
C69 H69 0.9500 .
C70 C71 1.407(16) .
C70 C69 1.413(16) 2_656
C70 C88 1.497(16) .
C71 C72 1.399(17) 2_656
C71 C74 1.544(15) .
C72 C71 1.399(17) 2_646
C72 C73 1.524(16) .
C73 C81 1.513(19) .
C73 C75 1.533(18) .
C73 H73 1.0000 .
C74 C76 1.486(17) .
C74 C82 1.497(18) .
C74 H74 1.0000 .
C75 C80 1.386(19) .
C75 C76 1.407(17) 2_646
C76 C75 1.407(17) 2_656
C76 C77 1.407(18) .
C77 C78 1.351(19) .
C77 H77 0.9500 .
C78 C79 1.41(2) .
C78 H78 0.9500 .
C79 C80 1.41(2) 2_656
C79 H79 0.9500 .
C80 C79 1.41(2) 2_646
C80 H80 0.9500 .
C81 C86 1.391(19) .
C81 C82 1.419(19) 2_646
C82 C83 1.407(19) .
C82 C81 1.419(19) 2_656
C83 C84 1.44(2) .
C83 H83 0.9500 .
C84 C85 1.34(3) .
C84 H84 0.9500 .
C85 C86 1.39(2) 2_656
C85 H85 0.9500 .
C86 C85 1.39(2) 2_646
C86 H86 0.9500 .
O17 C109 1.246(15) .
O18 C109 1.273(14) 2_657
C89 C90 1.373(16) .
C89 C94 1.420(16) .
C89 C109 1.495(14) 2_557
C90 C91 1.387(16) .
C90 H90 0.9500 .
C91 C92 1.373(17) .
C91 H91 0.9500 .
C92 C93 1.392(18) .
C92 C110 1.519(15) .
C93 C94 1.399(18) .
C93 C96 1.536(17) .
C94 C95 1.514(18) .
C95 C103 1.51(2) .
C95 C97 1.57(3) .
C95 H95 1.0000 .
C96 C104 1.52(2) .
C96 C98 1.559(19) .
C96 H96 1.0000 .
C97 C98 1.37(2) .
C97 C102 1.40(2) .
C98 C99 1.36(3) .
C99 C100 1.38(3) .
C99 H99 0.9500 .
C100 C101 1.46(4) .
C100 H100 0.9500 .
C101 C102 1.31(4) .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C108 1.40(2) .
C103 C104 1.40(2) .
C104 C105 1.39(2) .
C105 C106 1.42(2) .
C105 H105 0.9500 .
C106 C107 1.36(3) .
C106 H106 0.9500 .
C107 C108 1.38(3) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 O18 1.273(14) 2_647
C109 C89 1.495(15) 2_547
O19A C110 1.315(17) .
O19A Zn3 1.977(15) 2_647
C110 O20A 1.254(18) .
O19B Zn3 2.10(2) 2_647
O21 C131 1.254(14) .
O22 C131 1.234(14) .
C111 C116 1.392(13) .
C111 C112 1.402(13) .
C111 C131 1.525(12) .
C112 C113 1.383(13) .
C112 H112 0.9500 .
C113 C114 1.376(14) .
C113 H113 0.9500 .
C114 C115 1.412(12) .
C114 C132 1.519(14) .
C115 C116 1.406(12) .
C115 C118 1.549(14) .
C116 C117 1.541(13) .
C117 C125 1.524(13) .
C117 C119 1.529(14) .
C117 H117 1.0000 .
C118 C120 1.512(15) .
C118 C126 1.519(14) .
C118 H118 1.0000 .
C119 C120 1.406(14) .
C119 C124 1.409(15) .
C120 C121 1.419(16) .
C121 C122 1.366(19) .
C121 H121 0.9500 .
C122 C123 1.359(18) .
C122 H122 0.9500 .
C123 C124 1.374(17) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C125 C130 1.376(14) .
C125 C126 1.410(13) .
C126 C127 1.389(14) .
C127 C128 1.400(15) .
C127 H127 0.9500 .
C128 C129 1.418(17) .
C128 H128 0.9500 .
C129 C130 1.397(16) .
C129 H129 0.9500 .
C130 H130 0.9500 .
O23 C132 1.275(13) .
O23 Zn5 1.937(7) 2_657
C132 O24 1.244(13) .
O9 C65 1.229(15) .
O10 C65 1.261(15) .
C45 C50 1.385(18) .
C45 C46 1.393(18) .
C45 C65 1.517(16) .
C46 C47 1.34(2) .
C46 H46 0.9500 .
C47 C48 1.44(2) .
C47 H47 0.9500 .
C48 C49 1.398(19) .
C48 C66A 1.500(19) .
C49 C50 1.431(17) .
C49 C52 1.544(19) .
C50 C51 1.546(16) .
C51 C53 1.50(2) .
C51 C59 1.52(2) .
C51 H51 1.0000 .
C52 C60 1.47(3) .
C52 C54 1.54(2) .
C52 H52 1.0000 .
C53 C58 1.41(2) .
C53 C54 1.42(2) .
C54 C55 1.42(2) .
C55 C56 1.36(3) .
C55 H55 0.9500 .
C56 C57 1.34(3) .
C56 H56 0.9500 .
C57 C58 1.40(3) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.36(3) .
C59 C60 1.43(2) .
C60 C61 1.43(3) .
C61 C62 1.37(4) .
C61 H61 0.9500 .
C62 C63 1.38(4) .
C62 H62 0.9500 .
C63 C64 1.42(3) .
C63 H63 0.9500 .
C64 H64 0.9500 .
O11A C66A 1.26(2) .
C66A O12A 1.27(2) .
O5 C43 1.224(18) .
O6 C43 1.228(18) .
O7 C44 1.328(18) .
O8 C44 1.284(17) .
C23 C28 1.397(19) .
C23 C24 1.41(2) .
C23 C43 1.510(16) 2_556
C24 C25 1.40(2) .
C24 H24 0.9500 .
C25 C26 1.39(2) .
C25 H25 0.9500 .
C26 C27 1.41(2) .
C26 C44 1.515(18) .
C27 C28 1.402(18) .
C27 C30 1.55(2) .
C28 C29 1.541(18) .
C29 C37 1.52(2) .
C29 C31 1.54(2) .
C29 H29 1.0000 .
C30 C38 1.50(3) .
C30 C32 1.52(3) .
C30 H30 1.0000 .
C31 C32 1.40(2) .
C31 C36 1.45(3) .
C32 C33 1.38(2) .
C33 C34 1.27(3) .
C33 H33 0.9500 .
C34 C35 1.47(3) .
C34 H34 0.9500 .
C35 C36 1.43(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.36(2) .
C37 C38 1.41(2) .
C38 C39 1.47(3) .
C39 C40 1.28(3) .
C39 H39 0.9500 .
C40 C41 1.44(3) .
C40 H40 0.9500 .
C41 C42 1.34(3) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C23 1.510(16) 2_546
O1 C21A 1.256(15) .
O1 Zn7 1.969(9) 1_565
O2 C21A 1.243(16) .
O2 Zn5 2.004(10) 1_565
O3 C22A 1.253(18) .
O4 C22A 1.236(17) .
C1A C2A 1.393(14) .
C1A C6A 1.400(14) .
C1A C21A 1.502(15) .
C2A C3A 1.400(15) .
C2A H2A 0.9500 .
C3A C4A 1.386(14) .
C3A H3A 0.9500 .
C4A C5A 1.412(15) .
C5A C6A 1.388(15) .
C5A C8A 1.62(2) .
C6A C7A 1.60(2) .
C7A C15A 1.52(2) .
C7A C9A 1.53(2) .
C7A H7A 1.0000 .
C8A C16A 1.51(2) .
C8A C10A 1.52(2) .
C8A H8A 1.0000 .
C9A C14A 1.41(2) .
C9A C10A 1.43(2) .
C10A C11A 1.50(2) .
C11A C12A 1.38(3) .
C11A H11A 0.9500 .
C12A C13A 1.38(3) .
C12A H12A 0.9500 .
C13A C14A 1.38(3) .
C13A H13M 0.9500 .
C14A H14V 0.9500 .
C15A C20A 1.38(2) .
C15A C16A 1.42(2) .
C16A C17A 1.40(2) .
C17A C18A 1.40(2) .
C17A H17A 0.9500 .
C18A C19A 1.40(3) .
C18A H18A 0.9500 .
C19A C20A 1.40(3) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C7B C15B 1.52(2) .
C7B C9B 1.53(2) .
C7B H7B 1.0000 .
C8B C10B 1.51(2) .
C8B C16B 1.52(2) .
C8B H8B 1.0000 .
C9B C10B 1.42(2) .
C9B C14B 1.42(2) .
C10B C11B 1.46(2) .
C11B C12B 1.36(3) .
C11B H11B 0.9500 .
C12B C13B 1.38(3) .
C12B H12B 0.9500 .
C13B C14B 1.35(3) .
C13B H13N 0.9500 .
C14B H14W 0.9500 .
C15B C20B 1.37(2) .
C15B C16B 1.42(2) .
C16B C17B 1.38(2) .
C17B C18B 1.43(3) .
C17B H17B 0.9500 .
C18B C19B 1.37(3) .
C18B H18B 0.9500 .
C19B C20B 1.38(3) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
O31 C148 1.18(2) .
C148 N5 1.34(2) .
C148 H148 0.9500 .
N5 C150 1.40(2) .
N5 C149 1.45(2) .
C149 H14S 0.9800 .
C149 H14T 0.9800 .
C149 H14U 0.9800 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn8 O27 C133 N1 172(3) . .
O27 C133 N1 C135 179(3) . .
O27 C133 N1 C134 3(5) . .
Zn4 O28 C136 N2 -80(4) . .
O28 C136 N2 C138 174(4) . .
O28 C136 N2 C137 0(4) . .
Zn4 O29 C139 N3 170.3(12) . .
O29 C139 N3 C141 173.9(17) . .
O29 C139 N3 C140 -7(3) . .
Zn3 O30A C142 N4A 176(2) . .
O30A C142 N4A C144 173(4) . .
O30A C142 N4A C143 20(4) . .
C72 C67 C68 C69 -1.8(18) . .
C87 C67 C68 C69 175.9(11) . .
C67 C68 C69 C70 3.1(19) . 2_646
C69 C70 C71 C72 1.3(18) 2_656 2_656
C88 C70 C71 C72 174.9(11) . 2_656
C69 C70 C71 C74 -175.6(11) 2_656 .
C88 C70 C71 C74 -2.0(18) . .
C68 C67 C72 C71 0.2(18) . 2_646
C87 C67 C72 C71 -177.4(11) . 2_646
C68 C67 C72 C73 178.2(12) . .
C87 C67 C72 C73 0.6(19) . .
C71 C72 C73 C81 -55.3(14) 2_646 .
C67 C72 C73 C81 126.6(13) . .
C71 C72 C73 C75 56.7(13) 2_646 .
C67 C72 C73 C75 -121.4(13) . .
C72 C71 C74 C76 -56.6(13) 2_656 .
C70 C71 C74 C76 120.6(13) . .
C72 C71 C74 C82 56.1(13) 2_656 .
C70 C71 C74 C82 -126.8(13) . .
C81 C73 C75 C80 -122.7(14) . .
C72 C73 C75 C80 124.5(13) . .
C81 C73 C75 C76 56.7(13) . 2_646
C72 C73 C75 C76 -56.1(13) . 2_646
C82 C74 C76 C75 -53.9(12) . 2_656
C71 C74 C76 C75 57.5(12) . 2_656
C82 C74 C76 C77 125.2(12) . .
C71 C74 C76 C77 -123.4(12) . .
C75 C76 C77 C78 -0.5(18) 2_656 .
C74 C76 C77 C78 -179.5(11) . .
C76 C77 C78 C79 0(2) . .
C77 C78 C79 C80 1(2) . 2_656
C76 C75 C80 C79 2.6(19) 2_646 2_646
C73 C75 C80 C79 -178.0(13) . 2_646
C72 C73 C81 C86 -122.5(15) . .
C75 C73 C81 C86 126.5(14) . .
C72 C73 C81 C82 55.1(14) . 2_646
C75 C73 C81 C82 -55.9(14) . 2_646
C76 C74 C82 C83 -126.6(14) . .
C71 C74 C82 C83 122.4(14) . .
C76 C74 C82 C81 54.5(13) . 2_656
C71 C74 C82 C81 -56.5(14) . 2_656
C81 C82 C83 C84 -1(2) 2_656 .
C74 C82 C83 C84 -179.8(14) . .
C82 C83 C84 C85 2(3) . .
C83 C84 C85 C86 -1(3) . 2_656
C82 C81 C86 C85 1(2) 2_646 2_646
C73 C81 C86 C85 178.0(15) . 2_646
Zn1 O14 C87 O13 -6.8(15) . .
Zn1 O14 C87 C67 173.4(8) . .
Zn4 O13 C87 O14 76.1(14) . .
Zn4 O13 C87 C67 -104.1(10) . .
Zn4 O13 C87 Zn1 71.0(6) . .
C68 C67 C87 O14 152.1(11) . .
C72 C67 C87 O14 -30.3(17) . .
C68 C67 C87 O13 -27.8(15) . .
C72 C67 C87 O13 149.9(11) . .
C68 C67 C87 Zn1 172(3) . .
C72 C67 C87 Zn1 -10(4) . .
Zn2 O15 C88 O16 21.9(17) . .
Zn2 O15 C88 C70 -160.3(8) . .
Zn1 O16 C88 O15 -31.0(16) . .
Zn1 O16 C88 C70 151.2(8) . .
C71 C70 C88 O15 44.1(16) . .
C69 C70 C88 O15 -142.4(12) 2_656 .
C71 C70 C88 O16 -137.9(11) . .
C69 C70 C88 O16 35.7(16) 2_656 .
C94 C89 C90 C91 -6.5(19) . .
C109 C89 C90 C91 168.6(11) 2_557 .
C89 C90 C91 C92 4.1(18) . .
C90 C91 C92 C93 1.3(17) . .
C90 C91 C92 C110 -174.8(11) . .
C91 C92 C93 C94 -3.9(19) . .
C110 C92 C93 C94 171.9(12) . .
C91 C92 C93 C96 173.6(12) . .
C110 C92 C93 C96 -11(2) . .
C92 C93 C94 C89 1(2) . .
C96 C93 C94 C89 -176.5(12) . .
C92 C93 C94 C95 179.9(14) . .
C96 C93 C94 C95 2.0(18) . .
C90 C89 C94 C93 4(2) . .
C109 C89 C94 C93 -171.4(13) 2_557 .
C90 C89 C94 C95 -174.6(15) . .
C109 C89 C94 C95 10(2) 2_557 .
C93 C94 C95 C103 53.8(18) . .
C89 C94 C95 C103 -127.8(15) . .
C93 C94 C95 C97 -58.4(16) . .
C89 C94 C95 C97 120.0(15) . .
C92 C93 C96 C104 124.7(15) . .
C94 C93 C96 C104 -57.6(15) . .
C92 C93 C96 C98 -121.5(15) . .
C94 C93 C96 C98 56.2(15) . .
C103 C95 C97 C98 -55.1(17) . .
C94 C95 C97 C98 56.7(17) . .
C103 C95 C97 C102 125.0(17) . .
C94 C95 C97 C102 -123.2(17) . .
C102 C97 C98 C99 0(3) . .
C95 C97 C98 C99 179.7(16) . .
C102 C97 C98 C96 -179.3(15) . .
C95 C97 C98 C96 1(2) . .
C104 C96 C98 C99 -124.4(19) . .
C93 C96 C98 C99 123.5(19) . .
C104 C96 C98 C97 54.3(16) . .
C93 C96 C98 C97 -57.8(17) . .
C97 C98 C99 C100 1(3) . .
C96 C98 C99 C100 180(2) . .
C98 C99 C100 C101 -4(4) . .
C99 C100 C101 C102 6(4) . .
C100 C101 C102 C97 -6(4) . .
C98 C97 C102 C101 3(3) . .
C95 C97 C102 C101 -177.6(19) . .
C94 C95 C103 C108 123.5(17) . .
C97 C95 C103 C108 -126.5(18) . .
C94 C95 C103 C104 -54.8(17) . .
C97 C95 C103 C104 55.2(16) . .
C108 C103 C104 C105 0(2) . .
C95 C103 C104 C105 178.1(14) . .
C108 C103 C104 C96 -179.2(13) . .
C95 C103 C104 C96 -0.6(17) . .
C93 C96 C104 C105 -121.8(14) . .
C98 C96 C104 C105 126.7(15) . .
C93 C96 C104 C103 56.8(15) . .
C98 C96 C104 C103 -54.6(14) . .
C103 C104 C105 C106 0(2) . .
C96 C104 C105 C106 178.6(15) . .
C104 C105 C106 C107 1(3) . .
C105 C106 C107 C108 -2(3) . .
C106 C107 C108 C103 2(3) . .
C104 C103 C108 C107 0(3) . .
C95 C103 C108 C107 -178.6(17) . .
Zn7 O17 C109 O18 5(2) . 2_647
Zn7 O17 C109 C89 -176.6(9) . 2_547
Zn3 O19A C110 O20A -24(3) 2_647 .
Zn3 O19A C110 C92 176.4(14) 2_647 .
C91 C92 C110 O20A -12(2) . .
C93 C92 C110 O20A 172(2) . .
C91 C92 C110 O19A 148.7(14) . .
C93 C92 C110 O19A -27.2(19) . .
O19A C110 O20A Zn8 32(4) . .
C92 C110 O20A Zn8 -169.1(15) . .
C116 C111 C112 C113 0.1(18) . .
C131 C111 C112 C113 179.2(11) . .
C111 C112 C113 C114 3(2) . .
C112 C113 C114 C115 -2.7(19) . .
C112 C113 C114 C132 171.4(12) . .
C113 C114 C115 C116 -0.8(17) . .
C132 C114 C115 C116 -174.6(11) . .
C113 C114 C115 C118 -179.8(11) . .
C132 C114 C115 C118 6.4(18) . .
C112 C111 C116 C115 -3.6(16) . .
C131 C111 C116 C115 177.4(10) . .
C112 C111 C116 C117 179.7(11) . .
C131 C111 C116 C117 0.6(17) . .
C114 C115 C116 C111 3.9(16) . .
C118 C115 C116 C111 -177.0(10) . .
C114 C115 C116 C117 -178.9(9) . .
C118 C115 C116 C117 0.2(13) . .
C111 C116 C117 C125 122.9(11) . .
C115 C116 C117 C125 -54.1(11) . .
C111 C116 C117 C119 -127.2(11) . .
C115 C116 C117 C119 55.8(11) . .
C114 C115 C118 C120 122.3(11) . .
C116 C115 C118 C120 -56.8(11) . .
C114 C115 C118 C126 -125.8(11) . .
C116 C115 C118 C126 55.2(11) . .
C125 C117 C119 C120 57.1(10) . .
C116 C117 C119 C120 -55.1(11) . .
C125 C117 C119 C124 -124.6(11) . .
C116 C117 C119 C124 123.1(11) . .
C124 C119 C120 C121 1.1(16) . .
C117 C119 C120 C121 179.4(10) . .
C124 C119 C120 C118 179.3(10) . .
C117 C119 C120 C118 -2.4(13) . .
C126 C118 C120 C119 -54.4(11) . .
C115 C118 C120 C119 58.0(11) . .
C126 C118 C120 C121 123.6(12) . .
C115 C118 C120 C121 -124.0(12) . .
C119 C120 C121 C122 -0.3(18) . .
C118 C120 C121 C122 -178.2(12) . .
C120 C121 C122 C123 -1(2) . .
C121 C122 C123 C124 2(2) . .
C122 C123 C124 C119 -2(2) . .
C120 C119 C124 C123 -0.2(17) . .
C117 C119 C124 C123 -178.3(11) . .
C119 C117 C125 C130 123.1(11) . .
C116 C117 C125 C130 -126.1(11) . .
C119 C117 C125 C126 -57.1(11) . .
C116 C117 C125 C126 53.7(11) . .
C130 C125 C126 C127 -0.8(16) . .
C117 C125 C126 C127 179.4(10) . .
C130 C125 C126 C118 -178.5(10) . .
C117 C125 C126 C118 1.7(13) . .
C120 C118 C126 C127 -123.2(12) . .
C115 C118 C126 C127 126.6(11) . .
C120 C118 C126 C125 54.4(11) . .
C115 C118 C126 C125 -55.8(11) . .
C125 C126 C127 C128 -2.0(17) . .
C118 C126 C127 C128 175.3(11) . .
C126 C127 C128 C129 3.1(18) . .
C127 C128 C129 C130 -1.5(18) . .
C126 C125 C130 C129 2.4(17) . .
C117 C125 C130 C129 -177.8(10) . .
C128 C129 C130 C125 -1.3(18) . .
Zn4 O22 C131 O21 -4.1(18) . .
Zn4 O22 C131 C111 175.2(7) . .
Zn2 O21 C131 O22 13.6(17) . .
Zn2 O21 C131 C111 -165.7(7) . .
C116 C111 C131 O22 28.7(16) . .
C112 C111 C131 O22 -150.4(11) . .
C116 C111 C131 O21 -151.9(11) . .
C112 C111 C131 O21 29.0(15) . .
Zn5 O23 C132 O24 2.3(18) 2_657 .
Zn5 O23 C132 C114 176.8(9) 2_657 .
C113 C114 C132 O24 -155.9(14) . .
C115 C114 C132 O24 18(2) . .
C113 C114 C132 O23 29.4(18) . .
C115 C114 C132 O23 -156.7(12) . .
O23 C132 O24 Zn3 -67.6(18) . .
C114 C132 O24 Zn3 118.1(11) . .
C50 C45 C46 C47 5(3) . .
C65 C45 C46 C47 -171.9(15) . .
C45 C46 C47 C48 -2(3) . .
C46 C47 C48 C49 -3(3) . .
C46 C47 C48 C66A 169.9(18) . .
C47 C48 C49 C50 4(3) . .
C66A C48 C49 C50 -168.0(18) . .
C47 C48 C49 C52 -175.5(17) . .
C66A C48 C49 C52 12(3) . .
C46 C45 C50 C49 -3(2) . .
C65 C45 C50 C49 173.1(14) . .
C46 C45 C50 C51 179.9(15) . .
C65 C45 C50 C51 -4(3) . .
C48 C49 C50 C45 -1(3) . .
C52 C49 C50 C45 178.6(15) . .
C48 C49 C50 C51 176.2(15) . .
C52 C49 C50 C51 -4.1(19) . .
C45 C50 C51 C53 122.0(17) . .
C49 C50 C51 C53 -55.0(16) . .
C45 C50 C51 C59 -124.3(17) . .
C49 C50 C51 C59 58.8(16) . .
C48 C49 C52 C60 126.1(18) . .
C50 C49 C52 C60 -53.5(18) . .
C48 C49 C52 C54 -119.2(18) . .
C50 C49 C52 C54 61.2(18) . .
C59 C51 C53 C58 130.4(15) . .
C50 C51 C53 C58 -117.7(15) . .
C59 C51 C53 C54 -54.6(16) . .
C50 C51 C53 C54 57.3(15) . .
C58 C53 C54 C55 -3(2) . .
C51 C53 C54 C55 -178.2(14) . .
C58 C53 C54 C52 176.6(14) . .
C51 C53 C54 C52 1.2(18) . .
C60 C52 C54 C53 54.5(16) . .
C49 C52 C54 C53 -59.6(16) . .
C60 C52 C54 C55 -126.1(17) . .
C49 C52 C54 C55 119.8(17) . .
C53 C54 C55 C56 1(2) . .
C52 C54 C55 C56 -178.0(17) . .
C54 C55 C56 C57 0(3) . .
C55 C56 C57 C58 0(3) . .
C56 C57 C58 C53 -1(3) . .
C54 C53 C58 C57 3(2) . .
C51 C53 C58 C57 177.5(15) . .
C53 C51 C59 C64 -124.9(15) . .
C50 C51 C59 C64 123.0(15) . .
C53 C51 C59 C60 53.8(15) . .
C50 C51 C59 C60 -58.3(15) . .
C64 C59 C60 C61 0(2) . .
C51 C59 C60 C61 -178.3(15) . .
C64 C59 C60 C52 179.9(14) . .
C51 C59 C60 C52 1.1(17) . .
C54 C52 C60 C61 123.9(19) . .
C49 C52 C60 C61 -125.6(19) . .
C54 C52 C60 C59 -55.4(16) . .
C49 C52 C60 C59 55.1(16) . .
C59 C60 C61 C62 0(3) . .
C52 C60 C61 C62 -179.8(19) . .
C60 C61 C62 C63 1(4) . .
C61 C62 C63 C64 -2(4) . .
C60 C59 C64 C63 -1(2) . .
C51 C59 C64 C63 177.2(15) . .
C62 C63 C64 C59 2(3) . .
Zn4 O9 C65 O10 -19(2) . .
Zn4 O9 C65 C45 165.2(10) . .
Zn6 O10 C65 O9 -19.5(19) . .
Zn6 O10 C65 C45 156.7(9) . .
C50 C45 C65 O9 -4(2) . .
C46 C45 C65 O9 172.4(14) . .
C50 C45 C65 O10 179.5(14) . .
C46 C45 C65 O10 -4.0(19) . .
Zn5 O11A C66A O12A 2(5) . .
Zn5 O11A C66A C48 -169(2) . .
C49 C48 C66A O11A 9(4) . .
C47 C48 C66A O11A -163(3) . .
C49 C48 C66A O12A -161(2) . .
C47 C48 C66A O12A 26(3) . .
O11A C66A O12A Zn8 58(4) . .
C48 C66A O12A Zn8 -132.2(19) . .
C28 C23 C24 C25 0(3) . .
C43 C23 C24 C25 -177.4(18) 2_556 .
C23 C24 C25 C26 -1(3) . .
C24 C25 C26 C27 2(3) . .
C24 C25 C26 C44 -172.3(18) . .
C25 C26 C27 C28 -2(3) . .
C44 C26 C27 C28 171.9(18) . .
C25 C26 C27 C30 178.6(19) . .
C44 C26 C27 C30 -8(3) . .
C24 C23 C28 C27 0(3) . .
C43 C23 C28 C27 177.2(18) 2_556 .
C24 C23 C28 C29 -173.6(19) . .
C43 C23 C28 C29 4(3) 2_556 .
C26 C27 C28 C23 1(3) . .
C30 C27 C28 C23 -179.3(19) . .
C26 C27 C28 C29 175.2(18) . .
C30 C27 C28 C29 -5(3) . .
C23 C28 C29 C37 121(2) . .
C27 C28 C29 C37 -52(2) . .
C23 C28 C29 C31 -127(2) . .
C27 C28 C29 C31 60(2) . .
C28 C27 C30 C38 58(2) . .
C26 C27 C30 C38 -122(2) . .
C28 C27 C30 C32 -51(2) . .
C26 C27 C30 C32 129(2) . .
C37 C29 C31 C32 56.5(14) . .
C28 C29 C31 C32 -55.6(16) . .
C37 C29 C31 C36 -122.2(14) . .
C28 C29 C31 C36 125.8(15) . .
C36 C31 C32 C33 1(2) . .
C29 C31 C32 C33 -178.0(14) . .
C36 C31 C32 C30 178.3(15) . .
C29 C31 C32 C30 -0.4(19) . .
C38 C30 C32 C33 123.3(16) . .
C27 C30 C32 C33 -127.7(15) . .
C38 C30 C32 C31 -54.2(17) . .
C27 C30 C32 C31 54.8(18) . .
C31 C32 C33 C34 0(2) . .
C30 C32 C33 C34 -177.8(16) . .
C32 C33 C34 C35 0(3) . .
C33 C34 C35 C36 0(3) . .
C34 C35 C36 C31 0(2) . .
C32 C31 C36 C35 0(2) . .
C29 C31 C36 C35 178.1(13) . .
C31 C29 C37 C42 122.6(16) . .
C28 C29 C37 C42 -126.1(15) . .
C31 C29 C37 C38 -56.1(14) . .
C28 C29 C37 C38 55.2(15) . .
C42 C37 C38 C39 0(2) . .
C29 C37 C38 C39 178.7(13) . .
C42 C37 C38 C30 -179.6(15) . .
C29 C37 C38 C30 -0.8(19) . .
C32 C30 C38 C37 54.9(17) . .
C27 C30 C38 C37 -55.7(19) . .
C32 C30 C38 C39 -124.5(18) . .
C27 C30 C38 C39 124.8(17) . .
C37 C38 C39 C40 -2(3) . .
C30 C38 C39 C40 177(2) . .
C38 C39 C40 C41 3(3) . .
C39 C40 C41 C42 -3(3) . .
C40 C41 C42 C37 0(3) . .
C38 C37 C42 C41 1(3) . .
C29 C37 C42 C41 -177.7(16) . .
Zn8 O5 C43 O6 6(2) . .
Zn8 O5 C43 C23 -173.2(11) . 2_546
Zn7 O6 C43 O5 3(2) . .
Zn7 O6 C43 C23 -178.3(10) . 2_546
Zn1 O8 C44 O7 6(3) . .
Zn1 O8 C44 C26 -167.6(10) . .
Zn6 O7 C44 O8 -2(3) . .
Zn6 O7 C44 C26 171.6(11) . .
C25 C26 C44 O8 146.4(16) . .
C27 C26 C44 O8 -27(3) . .
C25 C26 C44 O7 -28(2) . .
C27 C26 C44 O7 158.2(18) . .
C6A C1A C2A C3A -19(3) . .
C21A C1A C2A C3A 171.3(19) . .
C1A C2A C3A C4A -2(4) . .
C2A C3A C4A C5A 17(3) . .
C3A C4A C5A C6A -12(4) . .
C3A C4A C5A C8A 136(2) . .
C4A C5A C6A C1A -9(4) . .
C8A C5A C6A C1A -162(2) . .
C4A C5A C6A C7A 155(2) . .
C8A C5A C6A C7A 2(3) . .
C2A C1A C6A C5A 25(4) . .
C21A C1A C6A C5A -166(2) . .
C2A C1A C6A C7A -138(2) . .
C21A C1A C6A C7A 32(3) . .
C5A C6A C7A C15A -53(3) . .
C1A C6A C7A C15A 110(2) . .
C5A C6A C7A C9A 59(3) . .
C1A C6A C7A C9A -137(2) . .
C6A C5A C8A C16A 50(3) . .
C4A C5A C8A C16A -101(3) . .
C6A C5A C8A C10A -63(2) . .
C4A C5A C8A C10A 146(2) . .
C15A C7A C9A C14A -122(3) . .
C6A C7A C9A C14A 119(3) . .
C15A C7A C9A C10A 58(2) . .
C6A C7A C9A C10A -60(2) . .
C14A C9A C10A C11A 14(4) . .
C7A C9A C10A C11A -166(2) . .
C14A C9A C10A C8A -180(2) . .
C7A C9A C10A C8A -1(3) . .
C16A C8A C10A C9A -58(2) . .
C5A C8A C10A C9A 63(2) . .
C16A C8A C10A C11A 106(3) . .
C5A C8A C10A C11A -133(3) . .
C9A C10A C11A C12A -23(4) . .
C8A C10A C11A C12A 174(3) . .
C10A C11A C12A C13A 22(5) . .
C11A C12A C13A C14A -10(6) . .
C12A C13A C14A C9A -2(5) . .
C10A C9A C14A C13A -1(4) . .
C7A C9A C14A C13A 180(2) . .
C9A C7A C15A C20A 125(3) . .
C6A C7A C15A C20A -125(3) . .
C9A C7A C15A C16A -57(3) . .
C6A C7A C15A C16A 53(3) . .
C20A C15A C16A C17A -9(5) . .
C7A C15A C16A C17A 173(2) . .
C20A C15A C16A C8A 177(3) . .
C7A C15A C16A C8A -1(3) . .
C10A C8A C16A C17A -115(3) . .
C5A C8A C16A C17A 135(3) . .
C10A C8A C16A C15A 59(3) . .
C5A C8A C16A C15A -51(3) . .
C15A C16A C17A C18A 4(4) . .
C8A C16A C17A C18A 178(3) . .
C16A C17A C18A C19A -5(5) . .
C17A C18A C19A C20A 10(7) . .
C16A C15A C20A C19A 13(6) . .
C7A C15A C20A C19A -169(3) . .
C18A C19A C20A C15A -14(7) . .
Zn5 O2 C21A O1 -26(2) 1_565 .
Zn5 O2 C21A C1A 146.7(11) 1_565 .
Zn7 O1 C21A O2 7.0(19) 1_565 .
Zn7 O1 C21A C1A -165.8(10) 1_565 .
C2A C1A C21A O2 -171.5(17) . .
C6A C1A C21A O2 19(2) . .
C2A C1A C21A O1 2(2) . .
C6A C1A C21A O1 -166.9(18) . .
Zn2 O4 C22A O3 -9(2) . .
Zn6 O3 C22A O4 12(3) . .
Zn6 O3 C22A Zn2 7.0(15) . .
C15B C7B C9B C10B -61(3) . .
C15B C7B C9B C14B 135(4) . .
C14B C9B C10B C11B -9(6) . .
C7B C9B C10B C11B -174(4) . .
C14B C9B C10B C8B 167(4) . .
C7B C9B C10B C8B 3(4) . .
C16B C8B C10B C9B 57(3) . .
C16B C8B C10B C11B -127(4) . .
C9B C10B C11B C12B 16(7) . .
C8B C10B C11B C12B -160(5) . .
C10B C11B C12B C13B -16(10) . .
C11B C12B C13B C14B 8(11) . .
C12B C13B C14B C9B 1(9) . .
C10B C9B C14B C13B 1(7) . .
C7B C9B C14B C13B 163(4) . .
C9B C7B C15B C20B -121(4) . .
C9B C7B C15B C16B 60(3) . .
C20B C15B C16B C17B 6(5) . .
C7B C15B C16B C17B -175(3) . .
C20B C15B C16B C8B 180(3) . .
C7B C15B C16B C8B -1(4) . .
C10B C8B C16B C17B 115(4) . .
C10B C8B C16B C15B -57(3) . .
C15B C16B C17B C18B -5(6) . .
C8B C16B C17B C18B -178(3) . .
C16B C17B C18B C19B 5(7) . .
C17B C18B C19B C20B -5(7) . .
C16B C15B C20B C19B -7(6) . .
C7B C15B C20B C19B 175(3) . .
C18B C19B C20B C15B 6(7) . .
O31 C148 N5 C150 -179(3) . .
O31 C148 N5 C149 4(4) . .
